PubChemLite - Schembl1045313 (C22H22ClFN2O4)

Structural Information

Molecular Formula

SMILES

C[C@@H](CO)N1C=C(C(=O)C2=C1C(=CC(=C2)CC3=C(C(=CC=C3)Cl)F)N(C)C)C(=O)O

InChI

InChI=1S/C22H22ClFN2O4/c1-12(11-27)26-10-16(22(29)30)21(28)15-8-13(9-18(20(15)26)25(2)3)7-14-5-4-6-17(23)19(14)24/h4-6,8-10,12,27H,7,11H2,1-3H3,(H,29,30)/t12-/m0/s1

InChIKey

ZEEMGSBJSWAMBW-LBPRGKRZSA-N

Compound name

6-[(3-chloro-2-fluorophenyl)methyl]-8-(dimethylamino)-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-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]+	433.13248	198.6
[M+Na]+	455.11442	207.9
[M-H]-	431.11792	203.1
[M+NH4]+	450.15902	208.4
[M+K]+	471.08836	202.3
[M+H-H2O]+	415.12246	189.7
[M+HCOO]-	477.12340	210.6
[M+CH3COO]-	491.13905	233.3
[M+Na-2H]-	453.09987	196.6
[M]+	432.12465	204.0
[M]-	432.12575	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.13248

198.6

[M+Na]+

455.11442

207.9

[M-H]-

431.11792

203.1

[M+NH4]+

450.15902

208.4

[M+K]+

471.08836

202.3

[M+H-H2O]+

415.12246

189.7

[M+HCOO]-

477.12340

210.6

[M+CH3COO]-

491.13905

233.3

[M+Na-2H]-

453.09987

196.6

[M]+

432.12465

204.0

[M]-

432.12575

204.0

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

Schembl1045313

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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