CID 16228326

1-(3-chlorophenyl)-2,5-dimethyl-1h-pyrrole-3-carboxylic acid

Structural Information

Molecular Formula
C13H12ClNO2
SMILES
CC1=CC(=C(N1C2=CC(=CC=C2)Cl)C)C(=O)O
InChI
InChI=1S/C13H12ClNO2/c1-8-6-12(13(16)17)9(2)15(8)11-5-3-4-10(14)7-11/h3-7H,1-2H3,(H,16,17)
InChIKey
SNPBYQCWMKALIT-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

249.05565 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.06293 152.7
[M+Na]+ 272.04487 163.7
[M-H]- 248.04837 157.9
[M+NH4]+ 267.08947 171.2
[M+K]+ 288.01881 158.3
[M+H-H2O]+ 232.05291 146.8
[M+HCOO]- 294.05385 170.4
[M+CH3COO]- 308.06950 191.5
[M+Na-2H]- 270.03032 153.9
[M]+ 249.05510 156.1
[M]- 249.05620 156.1
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

No patent data available for this compound.