CID 5371578

Crotoxyphos

Structural Information

Molecular Formula

C₁₄H₁₉O₆P

SMILES

CC(C1=CC=CC=C1)OC(=O)/C=C(\C)/OP(=O)(OC)OC

InChI

InChI=1S/C14H19O6P/c1-11(20-21(16,17-3)18-4)10-14(15)19-12(2)13-8-6-5-7-9-13/h5-10,12H,1-4H3/b11-10+

InChIKey

XXXSILNSXNPGKG-ZHACJKMWSA-N

Compound name

1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 17
References: 7917
Patents: 314.09192 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]+	315.099196	171.3
[M+Na]+	337.081138	176.2
[M-H]-	313.084644	173.3
[M+NH4]+	332.125743	186.0
[M+K]+	353.055078	176.6
[M+H-H2O]+	297.089180	162.4
[M+HCOO]-	359.090121	196.8
[M+CH3COO]-	373.105771	204.4
[M+Na-2H]-	335.066586	171.0
[M]+	314.09137142	178.5
[M]-	314.09246858	178.5

Literature stripe

literature stripe

Patent stripe

patents stripe