CID 563780

2386-27-8

Structural Information

Molecular Formula

C₁₆H₁₇NO₃

SMILES

CC1=C(NC(=C1C(=O)C)C)C(=O)OCC2=CC=CC=C2

InChI

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

InChIKey

DCMOOVZANVKOKC-UHFFFAOYSA-N

Compound name

benzyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 7
Patents: 271.12085 Da
Monoisotopic Mass: 2.8
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	162.4
[M+Na]+	294.110068	170.3
[M-H]-	270.113574	167.1
[M+NH4]+	289.154673	178.7
[M+K]+	310.084008	166.7
[M+H-H2O]+	254.118110	155.2
[M+HCOO]-	316.119051	183.2
[M+CH3COO]-	330.134701	197.0
[M+Na-2H]-	292.095516	162.1
[M]+	271.12030142	164.4
[M]-	271.12139858	164.4

Literature stripe

literature stripe

Patent stripe

patents stripe