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

78
Patents

195.00871 Da
Monoisotopic Mass

2.2
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

No literature data available for this compound.

Patent stripe

patents stripe