CID 618916

80769-52-4

Structural Information

Molecular Formula

C₁₆H₁₆ClNO₃

SMILES

CC1=C(N(C(=C1)CC(=O)OC)C)C(=O)C2=CC=C(C=C2)Cl

InChI

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

InChIKey

YAYWCDAUKRECGZ-UHFFFAOYSA-N

Compound name

methyl 2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 305.08188 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]+	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

No literature data available for this compound.

Patent stripe

patents stripe