CID 6913185

166974-22-7

Structural Information

Molecular Formula
C20H14Cl2N2O3
SMILES
C\1CN(C(=O)/C1=C/C2=C(NC3=C2C(=CC(=C3)Cl)Cl)C(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C20H14Cl2N2O3/c21-12-9-15(22)17-14(18(20(26)27)23-16(17)10-12)8-11-6-7-24(19(11)25)13-4-2-1-3-5-13/h1-5,8-10,23H,6-7H2,(H,26,27)/b11-8+
InChIKey
VDIRQCDDCGAGET-DHZHZOJOSA-N
Compound name
4,6-dichloro-3-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

90
Patents

400.03815 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.04543 192.7
[M+Na]+ 423.02737 203.7
[M-H]- 399.03087 198.9
[M+NH4]+ 418.07197 205.8
[M+K]+ 439.00131 194.5
[M+H-H2O]+ 383.03541 185.4
[M+HCOO]- 445.03635 200.9
[M+CH3COO]- 459.05200 202.3
[M+Na-2H]- 421.01282 188.7
[M]+ 400.03760 195.1
[M]- 400.03870 195.1
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