CID 19086477

4-benzyl-1h-pyrrole-3-carboxylic acid

Structural Information

Molecular Formula
C12H11NO2
SMILES
C1=CC=C(C=C1)CC2=CNC=C2C(=O)O
InChI
InChI=1S/C12H11NO2/c14-12(15)11-8-13-7-10(11)6-9-4-2-1-3-5-9/h1-5,7-8,13H,6H2,(H,14,15)
InChIKey
HKMHYTCQZFILDE-UHFFFAOYSA-N
Compound name
4-benzyl-1H-pyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

201.07898 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.086256 143.2
[M+Na]+ 224.068198 150.6
[M-H]- 200.071704 146.2
[M+NH4]+ 219.112803 161.1
[M+K]+ 240.042138 146.4
[M+H-H2O]+ 184.076240 136.4
[M+HCOO]- 246.077181 164.4
[M+CH3COO]- 260.092831 178.6
[M+Na-2H]- 222.053646 147.0
[M]+ 201.07843142 141.1
[M]- 201.07952858 141.1
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