CID 11748500

Ethyl (2e)-3-{1-methyl-4-[(4-methylphenyl)carbonyl]-1h-pyrrol-2-yl}prop-2-enoate

Structural Information

Molecular Formula

C₁₈H₁₉NO₃

SMILES

CCOC(=O)/C=C/C1=CC(=CN1C)C(=O)C2=CC=C(C=C2)C

InChI

InChI=1S/C18H19NO3/c1-4-22-17(20)10-9-16-11-15(12-19(16)3)18(21)14-7-5-13(2)6-8-14/h5-12H,4H2,1-3H3/b10-9+

InChIKey

BEAQNRVFELEUHY-MDZDMXLPSA-N

Compound name

ethyl (E)-3-[1-methyl-4-(4-methylbenzoyl)pyrrol-2-yl]prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 297.1365 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]+	298.143776	170.1
[M+Na]+	320.125718	177.9
[M-H]-	296.129224	175.8
[M+NH4]+	315.170323	186.0
[M+K]+	336.099658	174.0
[M+H-H2O]+	280.133760	162.3
[M+HCOO]-	342.134701	191.9
[M+CH3COO]-	356.150351	204.0
[M+Na-2H]-	318.111166	169.1
[M]+	297.13595142	173.9
[M]-	297.13704858	173.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.