CID 3042742

Brn 0405708

Structural Information

Molecular Formula
C13H12ClNO2
SMILES
CC1=CC=C(N1C2=CC=C(C=C2)Cl)CC(=O)O
InChI
InChI=1S/C13H12ClNO2/c1-9-2-5-12(8-13(16)17)15(9)11-6-3-10(14)4-7-11/h2-7H,8H2,1H3,(H,16,17)
InChIKey
LYHSQZDEZODDLO-UHFFFAOYSA-N
Compound name
2-[1-(4-chlorophenyl)-5-methylpyrrol-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.05565 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.06293 153.6
[M+Na]+ 272.04487 167.7
[M+NH4]+ 267.08947 161.7
[M+K]+ 288.01881 162.5
[M-H]- 248.04837 156.2
[M+Na-2H]- 270.03032 160.7
[M]+ 249.05510 156.6
[M]- 249.05620 156.6
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.