CID 28818827

877065-30-0

Structural Information

Molecular Formula

C₁₀H₈ClNO₄

SMILES

COC(=O)/C=C/C1=CC(=C(C=C1)Cl)[N+](=O)[O-]

InChI

InChI=1S/C10H8ClNO4/c1-16-10(13)5-3-7-2-4-8(11)9(6-7)12(14)15/h2-6H,1H3/b5-3+

InChIKey

HQVWYUZVGLAMBS-HWKANZROSA-N

Compound name

methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 241.01419 Da
Monoisotopic Mass: 2.7
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]+	242.02147	146.8
[M+Na]+	264.00341	160.6
[M+NH4]+	259.04801	154.2
[M+K]+	279.97735	157.0
[M-H]-	240.00691	149.0
[M+Na-2H]-	261.98886	152.3
[M]+	241.01364	149.5
[M]-	241.01474	149.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe