CID 228477

2-(2,5-dimethyl-1h-indol-3-yl)acetic acid

Structural Information

Molecular Formula
C12H13NO2
SMILES
CC1=CC2=C(C=C1)NC(=C2CC(=O)O)C
InChI
InChI=1S/C12H13NO2/c1-7-3-4-11-10(5-7)9(6-12(14)15)8(2)13-11/h3-5,13H,6H2,1-2H3,(H,14,15)
InChIKey
TYNHPLJFWKDNTJ-UHFFFAOYSA-N
Compound name
2-(2,5-dimethyl-1H-indol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

20
Patents

203.09464 Da
Monoisotopic Mass

2.3
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

literature stripe

Patent stripe

patents stripe