CID 12897097

4-benzyl-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C12H11NO2
SMILES
C1=CC=C(C=C1)CC2=CNC(=C2)C(=O)O
InChI
InChI=1S/C12H11NO2/c14-12(15)11-7-10(8-13-11)6-9-4-2-1-3-5-9/h1-5,7-8,13H,6H2,(H,14,15)
InChIKey
SKCSDKFUORAQCT-UHFFFAOYSA-N
Compound name
4-benzyl-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

201.07898 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.08626 144.6
[M+Na]+ 224.06820 156.7
[M+NH4]+ 219.11280 152.2
[M+K]+ 240.04214 152.6
[M-H]- 200.07170 146.5
[M+Na-2H]- 222.05365 151.6
[M]+ 201.07843 146.7
[M]- 201.07953 146.7
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