CID 563822

1-benzyl-2,3-dimethyl-1h-indole-5-carboxylic acid

Structural Information

Molecular Formula
C18H17NO2
SMILES
CC1=C(N(C2=C1C=C(C=C2)C(=O)O)CC3=CC=CC=C3)C
InChI
InChI=1S/C18H17NO2/c1-12-13(2)19(11-14-6-4-3-5-7-14)17-9-8-15(18(20)21)10-16(12)17/h3-10H,11H2,1-2H3,(H,20,21)
InChIKey
HLVAZMLZZGYECV-UHFFFAOYSA-N
Compound name
1-benzyl-2,3-dimethylindole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

279.12592 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.13320 164.9
[M+Na]+ 302.11514 180.4
[M+NH4]+ 297.15974 173.2
[M+K]+ 318.08908 174.3
[M-H]- 278.11864 168.8
[M+Na-2H]- 300.10059 172.6
[M]+ 279.12537 168.3
[M]- 279.12647 168.3
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

No patent data available for this compound.