CID 2739317

1-(4-chlorophenyl)-2,5-dimethyl-1h-pyrrole-3-carboxylic acid

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

2
References

13
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

patents stripe