CID 49788389

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

Structural Information

Molecular Formula
C12H11NO2
SMILES
C1=CC=C(C=C1)CN2C=CC(=C2)C(=O)O
InChI
InChI=1S/C12H11NO2/c14-12(15)11-6-7-13(9-11)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,14,15)
InChIKey
ZDXQRPRUTRYTCC-UHFFFAOYSA-N
Compound name
1-benzylpyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

201.07898 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.086256 142.7
[M+Na]+ 224.068198 150.5
[M-H]- 200.071704 147.1
[M+NH4]+ 219.112803 161.3
[M+K]+ 240.042138 147.3
[M+H-H2O]+ 184.076240 135.6
[M+HCOO]- 246.077181 165.4
[M+CH3COO]- 260.092831 181.1
[M+Na-2H]- 222.053646 146.9
[M]+ 201.07843142 142.4
[M]- 201.07952858 142.4
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