CID 21998723

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

Structural Information

Molecular Formula
C9H6ClNO2
SMILES
C1=CC2=C(C=C1C(=O)O)C(=CN2)Cl
InChI
InChI=1S/C9H6ClNO2/c10-7-4-11-8-2-1-5(9(12)13)3-6(7)8/h1-4,11H,(H,12,13)
InChIKey
MZUYNTLMQOTJOQ-UHFFFAOYSA-N
Compound name
3-chloro-1H-indole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
Patents

195.00871 Da
Monoisotopic Mass

2.2
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

No literature data available for this compound.

Patent stripe

patents stripe