CID 9907331

Unii-3wgi8foo62

Structural Information

Molecular Formula
C20H17ClN2O3
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

compound 2d structure
2
Annotation Hits

2
References

22
Patents

368.09277 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.10005 185.3
[M+Na]+ 391.08199 198.7
[M+NH4]+ 386.12659 192.1
[M+K]+ 407.05593 193.1
[M-H]- 367.08549 188.8
[M+Na-2H]- 389.06744 190.4
[M]+ 368.09222 188.2
[M]- 368.09332 188.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe