CID 28284460

1-benzyl-1h-indole-5-carboxylic acid

Structural Information

Molecular Formula
C16H13NO2
SMILES
C1=CC=C(C=C1)CN2C=CC3=C2C=CC(=C3)C(=O)O
InChI
InChI=1S/C16H13NO2/c18-16(19)14-6-7-15-13(10-14)8-9-17(15)11-12-4-2-1-3-5-12/h1-10H,11H2,(H,18,19)
InChIKey
IHPNBWHNSYQPAY-UHFFFAOYSA-N
Compound name
1-benzylindole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

251.09464 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.10192 155.9
[M+Na]+ 274.08386 171.1
[M+NH4]+ 269.12846 164.6
[M+K]+ 290.05780 165.2
[M-H]- 250.08736 159.8
[M+Na-2H]- 272.06931 164.7
[M]+ 251.09409 159.3
[M]- 251.09519 159.3
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