CID 206058

Brn 0431093

Structural Information

Molecular Formula
C15H16ClNO3
SMILES
CC1=CC(=C(N1C2=C(C=C(C=C2)Cl)OC)C)CC(=O)O
InChI
InChI=1S/C15H16ClNO3/c1-9-6-11(7-15(18)19)10(2)17(9)13-5-4-12(16)8-14(13)20-3/h4-6,8H,7H2,1-3H3,(H,18,19)
InChIKey
FWFLXEZVJADMBP-UHFFFAOYSA-N
Compound name
2-[1-(4-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.08188 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.08916 164.3
[M+Na]+ 316.07110 175.1
[M-H]- 292.07460 169.5
[M+NH4]+ 311.11570 181.2
[M+K]+ 332.04504 170.0
[M+H-H2O]+ 276.07914 158.2
[M+HCOO]- 338.08008 181.5
[M+CH3COO]- 352.09573 200.8
[M+Na-2H]- 314.05655 163.8
[M]+ 293.08133 170.2
[M]- 293.08243 170.2
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.