CID 52897

5,7-dimethyl-3-indoleacetic acid

Structural Information

Molecular Formula
C12H13NO2
SMILES
CC1=CC(=C2C(=C1)C(=CN2)CC(=O)O)C
InChI
InChI=1S/C12H13NO2/c1-7-3-8(2)12-10(4-7)9(6-13-12)5-11(14)15/h3-4,6,13H,5H2,1-2H3,(H,14,15)
InChIKey
XJCBMZMISBSKFP-UHFFFAOYSA-N
Compound name
2-(5,7-dimethyl-1H-indol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.09464 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.10192 143.8
[M+Na]+ 226.08386 156.6
[M+NH4]+ 221.12846 151.5
[M+K]+ 242.05780 152.6
[M-H]- 202.08736 144.3
[M+Na-2H]- 224.06931 148.5
[M]+ 203.09409 145.6
[M]- 203.09519 145.6
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

No patent data available for this compound.