CID 727631

Methyl 4-[3-(2-chloroacetyl)-2,5-dimethyl-1h-pyrrol-1-yl]benzoate

Structural Information

Molecular Formula

C₁₆H₁₆ClNO₃

SMILES

CC1=CC(=C(N1C2=CC=C(C=C2)C(=O)OC)C)C(=O)CCl

InChI

InChI=1S/C16H16ClNO3/c1-10-8-14(15(19)9-17)11(2)18(10)13-6-4-12(5-7-13)16(20)21-3/h4-8H,9H2,1-3H3

InChIKey

LDMHYAVGVRJERG-UHFFFAOYSA-N

Compound name

methyl 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 305.08188 Da
Monoisotopic Mass: 3.3
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]+	306.089156	167.7
[M+Na]+	328.071098	177.7
[M-H]-	304.074604	173.9
[M+NH4]+	323.115703	184.5
[M+K]+	344.045038	173.1
[M+H-H2O]+	288.079140	161.0
[M+HCOO]-	350.080081	185.3
[M+CH3COO]-	364.095731	204.4
[M+Na-2H]-	326.056546	166.7
[M]+	305.08133142	174.1
[M]-	305.08242858	174.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.