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 164.5
[M+Na]+ 302.11514 174.8
[M-H]- 278.11864 170.8
[M+NH4]+ 297.15974 181.9
[M+K]+ 318.08908 169.4
[M+H-H2O]+ 262.12318 157.2
[M+HCOO]- 324.12412 186.3
[M+CH3COO]- 338.13977 200.1
[M+Na-2H]- 300.10059 167.3
[M]+ 279.12537 167.8
[M]- 279.12647 167.8
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