CID 23301827

3-methyl-5-phenyl-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C16H13NO2
SMILES
CC1=C(NC2=C1C=C(C=C2)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C16H13NO2/c1-10-13-9-12(11-5-3-2-4-6-11)7-8-14(13)17-15(10)16(18)19/h2-9,17H,1H3,(H,18,19)
InChIKey
GIJOTMILPIXYJC-UHFFFAOYSA-N
Compound name
3-methyl-5-phenyl-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

251.09464 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.10192 155.6
[M+Na]+ 274.08386 165.4
[M-H]- 250.08736 160.4
[M+NH4]+ 269.12846 173.0
[M+K]+ 290.05780 159.5
[M+H-H2O]+ 234.09190 148.7
[M+HCOO]- 296.09284 176.6
[M+CH3COO]- 310.10849 168.1
[M+Na-2H]- 272.06931 159.7
[M]+ 251.09409 155.9
[M]- 251.09519 155.9
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

patents stripe