CID 90488089

4-(4-chlorophenyl)-1-ethyl-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C13H12ClNO2
SMILES
CCN1C=C(C=C1C(=O)O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H12ClNO2/c1-2-15-8-10(7-12(15)13(16)17)9-3-5-11(14)6-4-9/h3-8H,2H2,1H3,(H,16,17)
InChIKey
VXMAXMWQQQACGA-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

249.05565 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.06293 153.3
[M+Na]+ 272.04487 163.3
[M-H]- 248.04837 158.1
[M+NH4]+ 267.08947 171.5
[M+K]+ 288.01881 157.9
[M+H-H2O]+ 232.05291 147.1
[M+HCOO]- 294.05385 171.0
[M+CH3COO]- 308.06950 190.2
[M+Na-2H]- 270.03032 155.1
[M]+ 249.05510 156.2
[M]- 249.05620 156.2
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.