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]+ 202.08626 144.1
[M+Na]+ 224.06820 156.7
[M+NH4]+ 219.11280 152.0
[M+K]+ 240.04214 152.3
[M-H]- 200.07170 146.5
[M+Na-2H]- 222.05365 151.7
[M]+ 201.07843 146.4
[M]- 201.07953 146.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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