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]+ 252.101916 155.6
[M+Na]+ 274.083858 165.4
[M-H]- 250.087364 160.4
[M+NH4]+ 269.128463 173.0
[M+K]+ 290.057798 159.5
[M+H-H2O]+ 234.091900 148.7
[M+HCOO]- 296.092841 176.6
[M+CH3COO]- 310.108491 168.1
[M+Na-2H]- 272.069306 159.7
[M]+ 251.09409142 155.9
[M]- 251.09518858 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