CID 45496738

4-(3-methylphenyl)-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C12H11NO2
SMILES
CC1=CC(=CC=C1)C2=CNC(=C2)C(=O)O
InChI
InChI=1S/C12H11NO2/c1-8-3-2-4-9(5-8)10-6-11(12(14)15)13-7-10/h2-7,13H,1H3,(H,14,15)
InChIKey
LKKXISVRLIUFPT-UHFFFAOYSA-N
Compound name
4-(3-methylphenyl)-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

201.07898 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.086256 142.9
[M+Na]+ 224.068198 151.2
[M-H]- 200.071704 146.3
[M+NH4]+ 219.112803 161.2
[M+K]+ 240.042138 147.1
[M+H-H2O]+ 184.076240 136.4
[M+HCOO]- 246.077181 164.1
[M+CH3COO]- 260.092831 179.8
[M+Na-2H]- 222.053646 146.0
[M]+ 201.07843142 141.2
[M]- 201.07952858 141.2
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