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

25
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

No literature data available for this compound.

Patent stripe

patents stripe