CID 17840246

5-chloro-1h-indole-3-carboxylic acid

Structural Information

Molecular Formula
C9H6ClNO2
SMILES
C1=CC2=C(C=C1Cl)C(=CN2)C(=O)O
InChI
InChI=1S/C9H6ClNO2/c10-5-1-2-8-6(3-5)7(4-11-8)9(12)13/h1-4,11H,(H,12,13)
InChIKey
XUDITEOFEQOSAK-UHFFFAOYSA-N
Compound name
5-chloro-1H-indole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

154
Patents

195.00871 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.015986 135.8
[M+Na]+ 217.997928 147.3
[M-H]- 194.001434 137.4
[M+NH4]+ 213.042533 156.6
[M+K]+ 233.971868 141.8
[M+H-H2O]+ 178.005970 131.3
[M+HCOO]- 240.006911 153.2
[M+CH3COO]- 254.022561 176.1
[M+Na-2H]- 215.983376 141.7
[M]+ 195.00816142 137.8
[M]- 195.00925858 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