CID 470444

4-(4-chlorophenyl)-1-methylpyrrole-3-carboxylic acid

Structural Information

Molecular Formula
C12H10ClNO2
SMILES
CN1C=C(C(=C1)C(=O)O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H10ClNO2/c1-14-6-10(11(7-14)12(15)16)8-2-4-9(13)5-3-8/h2-7H,1H3,(H,15,16)
InChIKey
LEJNGTKTHRKDBX-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-1-methylpyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

235.04001 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.047286 148.6
[M+Na]+ 258.029228 159.0
[M-H]- 234.032734 153.5
[M+NH4]+ 253.073833 167.4
[M+K]+ 274.003168 153.9
[M+H-H2O]+ 218.037270 142.6
[M+HCOO]- 280.038211 166.6
[M+CH3COO]- 294.053861 187.2
[M+Na-2H]- 256.014676 150.9
[M]+ 235.03946142 151.2
[M]- 235.04055858 151.2
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.