CID 206070

Brn 0411865

Structural Information

Molecular Formula
C15H16ClNO2
SMILES
CC1=CC(=C(N1C2=CC=C(C=C2)Cl)C)C(C)C(=O)O
InChI
InChI=1S/C15H16ClNO2/c1-9-8-14(10(2)15(18)19)11(3)17(9)13-6-4-12(16)5-7-13/h4-8,10H,1-3H3,(H,18,19)
InChIKey
PFCHOUQUXDZKQF-UHFFFAOYSA-N
Compound name
2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.08694 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.09422 161.5
[M+Na]+ 300.07616 171.3
[M-H]- 276.07966 166.5
[M+NH4]+ 295.12076 178.9
[M+K]+ 316.05010 166.0
[M+H-H2O]+ 260.08420 155.5
[M+HCOO]- 322.08514 177.6
[M+CH3COO]- 336.10079 198.3
[M+Na-2H]- 298.06161 160.5
[M]+ 277.08639 165.1
[M]- 277.08749 165.1
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.