CID 10825475

3-(4-chlorophenyl)-4-(1h-pyrrol-1-yl)butanoic acid

Structural Information

Molecular Formula
C14H14ClNO2
SMILES
C1=CN(C=C1)CC(CC(=O)O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C14H14ClNO2/c15-13-5-3-11(4-6-13)12(9-14(17)18)10-16-7-1-2-8-16/h1-8,12H,9-10H2,(H,17,18)
InChIKey
WYOSTIMAWGMEOL-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.07132 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.07860 158.7
[M+Na]+ 286.06054 166.1
[M-H]- 262.06404 162.6
[M+NH4]+ 281.10514 175.6
[M+K]+ 302.03448 160.9
[M+H-H2O]+ 246.06858 151.7
[M+HCOO]- 308.06952 175.0
[M+CH3COO]- 322.08517 191.7
[M+Na-2H]- 284.04599 160.1
[M]+ 263.07077 160.6
[M]- 263.07187 160.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.