PubChemLite - Unii-3wgi8foo62 (C20H17ClN2O3)

Structural Information

Molecular Formula

SMILES

C\1CN(C(=O)/C1=C/2\C[C@@H](NC3=C2C=CC(=C3)Cl)C(=O)O)C4=CC=CC=C4

InChI

InChI=1S/C20H17ClN2O3/c21-12-6-7-14-16(11-18(20(25)26)22-17(14)10-12)15-8-9-23(19(15)24)13-4-2-1-3-5-13/h1-7,10,18,22H,8-9,11H2,(H,25,26)/b16-15+/t18-/m1/s1

InChIKey

XDKRVNKVAKCFGW-WXWBBQJKSA-N

Compound name

(2R,4E)-7-chloro-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)-2,3-dihydro-1H-quinoline-2-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]+	369.10005	186.6
[M+Na]+	391.08199	193.7
[M-H]-	367.08549	191.5
[M+NH4]+	386.12659	198.0
[M+K]+	407.05593	185.3
[M+H-H2O]+	351.09003	177.8
[M+HCOO]-	413.09097	194.7
[M+CH3COO]-	427.10662	194.8
[M+Na-2H]-	389.06744	184.0
[M]+	368.09222	182.1
[M]-	368.09332	182.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.10005

186.6

[M+Na]+

391.08199

193.7

[M-H]-

367.08549

191.5

[M+NH4]+

386.12659

198.0

[M+K]+

407.05593

185.3

[M+H-H2O]+

351.09003

177.8

[M+HCOO]-

413.09097

194.7

[M+CH3COO]-

427.10662

194.8

[M+Na-2H]-

389.06744

184.0

[M]+

368.09222

182.1

[M]-

368.09332

182.1

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

Unii-3wgi8foo62

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe