CID 3159612

3,4,7-trimethyl-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C12H13NO2
SMILES
CC1=C2C(=C(NC2=C(C=C1)C)C(=O)O)C
InChI
InChI=1S/C12H13NO2/c1-6-4-5-7(2)10-9(6)8(3)11(13-10)12(14)15/h4-5,13H,1-3H3,(H,14,15)
InChIKey
NTLCTUIGGRCPPO-UHFFFAOYSA-N
Compound name
3,4,7-trimethyl-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

203.09464 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.10192 142.9
[M+Na]+ 226.08386 154.2
[M-H]- 202.08736 145.0
[M+NH4]+ 221.12846 163.2
[M+K]+ 242.05780 149.8
[M+H-H2O]+ 186.09190 137.8
[M+HCOO]- 248.09284 163.9
[M+CH3COO]- 262.10849 183.8
[M+Na-2H]- 224.06931 146.3
[M]+ 203.09409 144.8
[M]- 203.09519 144.8
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