CID 33671

1-benzyl-1h-indole-3-carboxylic acid

Structural Information

Molecular Formula
C16H13NO2
SMILES
C1=CC=C(C=C1)CN2C=C(C3=CC=CC=C32)C(=O)O
InChI
InChI=1S/C16H13NO2/c18-16(19)14-11-17(10-12-6-2-1-3-7-12)15-9-5-4-8-13(14)15/h1-9,11H,10H2,(H,18,19)
InChIKey
LVYDDRHDOKXFMW-UHFFFAOYSA-N
Compound name
1-benzylindole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

231
Patents

251.09464 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.101916 155.4
[M+Na]+ 274.083858 164.8
[M-H]- 250.087364 161.2
[M+NH4]+ 269.128463 173.3
[M+K]+ 290.057798 159.7
[M+H-H2O]+ 234.091900 147.9
[M+HCOO]- 296.092841 178.0
[M+CH3COO]- 310.108491 168.2
[M+Na-2H]- 272.069306 160.7
[M]+ 251.09409142 157.1
[M]- 251.09518858 157.1
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