PubChemLite - 2-[({2-[(1z)-3-(dimethylamino)prop-1-enyl]-4-fluorophenyl}sulfonyl)amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (C22H25FN2O4S)

Structural Information

Molecular Formula

SMILES

CN(C)C/C=C\C1=C(C=CC(=C1)F)S(=O)(=O)NC2=C(C3=C(CCCC3)C=C2)C(=O)O

InChI

InChI=1S/C22H25FN2O4S/c1-25(2)13-5-7-16-14-17(23)10-12-20(16)30(28,29)24-19-11-9-15-6-3-4-8-18(15)21(19)22(26)27/h5,7,9-12,14,24H,3-4,6,8,13H2,1-2H3,(H,26,27)/b7-5-

InChIKey

CTZLIARLNXSXGL-ALCCZGGFSA-N

Compound name

2-[[2-[(Z)-3-(dimethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	433.15920	198.8
[M+Na]+	455.14114	203.0
[M-H]-	431.14464	203.6
[M+NH4]+	450.18574	208.7
[M+K]+	471.11508	197.9
[M+H-H2O]+	415.14918	189.4
[M+HCOO]-	477.15012	210.8
[M+CH3COO]-	491.16577	232.4
[M+Na-2H]-	453.12659	199.1
[M]+	432.15137	199.0
[M]-	432.15247	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.15920

198.8

[M+Na]+

455.14114

203.0

[M-H]-

431.14464

203.6

[M+NH4]+

450.18574

208.7

[M+K]+

471.11508

197.9

[M+H-H2O]+

415.14918

189.4

[M+HCOO]-

477.15012

210.8

[M+CH3COO]-

491.16577

232.4

[M+Na-2H]-

453.12659

199.1

[M]+

432.15137

199.0

[M]-

432.15247

199.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-[({2-[(1z)-3-(dimethylamino)prop-1-enyl]-4-fluorophenyl}sulfonyl)amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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