CID 22751

6306-14-5

Structural Information

Molecular Formula
C12H13NO2
SMILES
CC1=C2C(=CNC2=C(C=C1)C)CC(=O)O
InChI
InChI=1S/C12H13NO2/c1-7-3-4-8(2)12-11(7)9(6-13-12)5-10(14)15/h3-4,6,13H,5H2,1-2H3,(H,14,15)
InChIKey
JEDHWHYXMXJLON-UHFFFAOYSA-N
Compound name
2-(4,7-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 143.4
[M+Na]+ 226.08386 153.7
[M-H]- 202.08736 145.0
[M+NH4]+ 221.12846 163.4
[M+K]+ 242.05780 149.3
[M+H-H2O]+ 186.09190 137.9
[M+HCOO]- 248.09284 164.3
[M+CH3COO]- 262.10849 182.5
[M+Na-2H]- 224.06931 147.4
[M]+ 203.09409 144.9
[M]- 203.09519 144.9
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.