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]+ 236.04729 148.6
[M+Na]+ 258.02923 159.0
[M-H]- 234.03273 153.5
[M+NH4]+ 253.07383 167.4
[M+K]+ 274.00317 153.9
[M+H-H2O]+ 218.03727 142.6
[M+HCOO]- 280.03821 166.6
[M+CH3COO]- 294.05386 187.2
[M+Na-2H]- 256.01468 150.9
[M]+ 235.03946 151.2
[M]- 235.04056 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.