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]+ 202.08626 142.9
[M+Na]+ 224.06820 151.2
[M-H]- 200.07170 146.3
[M+NH4]+ 219.11280 161.2
[M+K]+ 240.04214 147.1
[M+H-H2O]+ 184.07624 136.4
[M+HCOO]- 246.07718 164.1
[M+CH3COO]- 260.09283 179.8
[M+Na-2H]- 222.05365 146.0
[M]+ 201.07843 141.2
[M]- 201.07953 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