CID 120087

7-chloro-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C9H6ClNO2
SMILES
C1=CC2=C(C(=C1)Cl)NC(=C2)C(=O)O
InChI
InChI=1S/C9H6ClNO2/c10-6-3-1-2-5-4-7(9(12)13)11-8(5)6/h1-4,11H,(H,12,13)
InChIKey
NVKAHBFPKVINGE-UHFFFAOYSA-N
Compound name
7-chloro-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

150
Patents

195.00871 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.01599 135.8
[M+Na]+ 217.99793 147.3
[M-H]- 194.00143 137.4
[M+NH4]+ 213.04253 156.6
[M+K]+ 233.97187 141.8
[M+H-H2O]+ 178.00597 131.3
[M+HCOO]- 240.00691 153.2
[M+CH3COO]- 254.02256 176.1
[M+Na-2H]- 215.98338 141.7
[M]+ 195.00816 137.8
[M]- 195.00926 137.8
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