CID 18469012

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

Structural Information

Molecular Formula
C12H11NO2
SMILES
C1=CC=C(C=C1)CC2=CC=C(N2)C(=O)O
InChI
InChI=1S/C12H11NO2/c14-12(15)11-7-6-10(13-11)8-9-4-2-1-3-5-9/h1-7,13H,8H2,(H,14,15)
InChIKey
ZBSCFAWMXYYNNB-UHFFFAOYSA-N
Compound name
5-benzyl-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

42
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 143.2
[M+Na]+ 224.06820 150.6
[M-H]- 200.07170 146.2
[M+NH4]+ 219.11280 161.1
[M+K]+ 240.04214 146.4
[M+H-H2O]+ 184.07624 136.4
[M+HCOO]- 246.07718 164.4
[M+CH3COO]- 260.09283 178.6
[M+Na-2H]- 222.05365 147.0
[M]+ 201.07843 141.1
[M]- 201.07953 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

literature stripe

Patent stripe

patents stripe