CID 13331296

1-methyl-4-phenyl-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C12H11NO2
SMILES
CN1C=C(C=C1C(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C12H11NO2/c1-13-8-10(7-11(13)12(14)15)9-5-3-2-4-6-9/h2-8H,1H3,(H,14,15)
InChIKey
ZCTZBXTZTAQFRU-UHFFFAOYSA-N
Compound name
1-methyl-4-phenylpyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

32
Patents

201.07898 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.086256 142.2
[M+Na]+ 224.068198 151.0
[M-H]- 200.071704 147.1
[M+NH4]+ 219.112803 161.2
[M+K]+ 240.042138 147.8
[M+H-H2O]+ 184.076240 135.5
[M+HCOO]- 246.077181 165.0
[M+CH3COO]- 260.092831 182.3
[M+Na-2H]- 222.053646 145.8
[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