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

40
Patents

175.06332 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.070596 134.2
[M+Na]+ 198.052538 144.6
[M-H]- 174.056044 135.9
[M+NH4]+ 193.097143 155.1
[M+K]+ 214.026478 140.7
[M+H-H2O]+ 158.060580 128.9
[M+HCOO]- 220.061521 156.0
[M+CH3COO]- 234.077171 175.3
[M+Na-2H]- 196.037986 140.1
[M]+ 175.06277142 134.7
[M]- 175.06386858 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