CID 698834

965-20-8

Structural Information

Molecular Formula

C₁₆H₁₇NO₃

SMILES

CCC1=C(NC(=C1C)C(=O)OCC2=CC=CC=C2)C=O

InChI

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

InChIKey

XVXYAGCYQBAFHM-UHFFFAOYSA-N

Compound name

benzyl 4-ethyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 271.12085 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]+	272.12813	162.5
[M+Na]+	294.11007	170.7
[M-H]-	270.11357	167.1
[M+NH4]+	289.15467	178.9
[M+K]+	310.08401	166.5
[M+H-H2O]+	254.11811	155.1
[M+HCOO]-	316.11905	184.3
[M+CH3COO]-	330.13470	196.1
[M+Na-2H]-	292.09552	163.3
[M]+	271.12030	165.1
[M]-	271.12140	165.1

Literature stripe

literature stripe

Patent stripe

patents stripe