CID 17028229

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

Structural Information

Molecular Formula
C10H9NO2
SMILES
CC1=CNC2=C1C=C(C=C2)C(=O)O
InChI
InChI=1S/C10H9NO2/c1-6-5-11-9-3-2-7(10(12)13)4-8(6)9/h2-5,11H,1H3,(H,12,13)
InChIKey
NZUSFHSAVRYCPU-UHFFFAOYSA-N
Compound name
3-methyl-1H-indole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

175.06332 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.07060 134.2
[M+Na]+ 198.05254 144.6
[M-H]- 174.05604 135.9
[M+NH4]+ 193.09714 155.1
[M+K]+ 214.02648 140.7
[M+H-H2O]+ 158.06058 128.9
[M+HCOO]- 220.06152 156.0
[M+CH3COO]- 234.07717 175.3
[M+Na-2H]- 196.03799 140.1
[M]+ 175.06277 134.7
[M]- 175.06387 134.7
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