CID 54080096

65480-44-6

Structural Information

Molecular Formula

C₁₂H₁₃NO₄

SMILES

CCOC(=O)C(=CC1=CC=C(C=C1)[N+](=O)[O-])C

InChI

InChI=1S/C12H13NO4/c1-3-17-12(14)9(2)8-10-4-6-11(7-5-10)13(15)16/h4-8H,3H2,1-2H3

InChIKey

MMMHCLCYSGLACG-UHFFFAOYSA-N

Compound name

ethyl 2-methyl-3-(4-nitrophenyl)prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 235.08446 Da
Monoisotopic Mass: 3.0
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]+	236.09174	151.8
[M+Na]+	258.07368	157.8
[M-H]-	234.07718	155.3
[M+NH4]+	253.11828	168.7
[M+K]+	274.04762	152.2
[M+H-H2O]+	218.08172	150.1
[M+HCOO]-	280.08266	175.4
[M+CH3COO]-	294.09831	185.0
[M+Na-2H]-	256.05913	156.2
[M]+	235.08391	152.0
[M]-	235.08501	152.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe