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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	294.089156	164.3
[M+Na]+	316.071098	175.1
[M-H]-	292.074604	169.5
[M+NH4]+	311.115703	181.2
[M+K]+	332.045038	170.0
[M+H-H2O]+	276.079140	158.2
[M+HCOO]-	338.080081	181.5
[M+CH3COO]-	352.095731	200.8
[M+Na-2H]-	314.056546	163.8
[M]+	293.08133142	170.2
[M]-	293.08242858	170.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.