CID 69867

Indole-3-carboxylic acid

Structural Information

Molecular Formula
C9H7NO2
SMILES
C1=CC=C2C(=C1)C(=CN2)C(=O)O
InChI
InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
InChIKey
KMAKOBLIOCQGJP-UHFFFAOYSA-N
Compound name
1H-indole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

106
References

6139
Patents

161.04768 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.05496 130.5
[M+Na]+ 184.03690 143.2
[M+NH4]+ 179.08150 138.7
[M+K]+ 200.01084 139.5
[M-H]- 160.04040 131.0
[M+Na-2H]- 182.02235 136.5
[M]+ 161.04713 132.3
[M]- 161.04823 132.3
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