CID 118468

33369-52-7

Structural Information

Molecular Formula

C₁₆H₁₇NO₃

SMILES

CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)OC

InChI

InChI=1S/C16H17NO3/c1-11-4-6-12(7-5-11)16(19)14-9-8-13(17(14)2)10-15(18)20-3/h4-9H,10H2,1-3H3

InChIKey

SIXINSDWVSIFEY-UHFFFAOYSA-N

Compound name

methyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 271.12085 Da
Monoisotopic Mass: 3.1
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]+	272.128126	161.7
[M+Na]+	294.110068	170.0
[M-H]-	270.113574	167.8
[M+NH4]+	289.154673	178.7
[M+K]+	310.084008	167.3
[M+H-H2O]+	254.118110	154.3
[M+HCOO]-	316.119051	184.0
[M+CH3COO]-	330.134701	199.5
[M+Na-2H]-	292.095516	161.9
[M]+	271.12030142	165.6
[M]-	271.12139858	165.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe