CID 6102686

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

Structural Information

Molecular Formula
C22H25FN2O4S
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

compound 2d structure
1
Annotation Hits

1
References

2
Patents

432.15192 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.