CID 25750

Dtxsid7021156

Structural Information

Molecular Formula

C₁₀H₁₉ClNO₅P

SMILES

CCN(CC)C(=O)C(=C(C)OP(=O)(OC)OC)Cl

InChI

InChI=1S/C10H19ClNO5P/c1-6-12(7-2)10(13)9(11)8(3)17-18(14,15-4)16-5/h6-7H2,1-5H3

InChIKey

RGCLLPNLLBQHPF-UHFFFAOYSA-N

Compound name

[3-chloro-4-(diethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 160
References: 53783
Patents: 299.06894 Da
Monoisotopic Mass: 1.3
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]+	300.076216	163.6
[M+Na]+	322.058158	169.6
[M-H]-	298.061664	164.3
[M+NH4]+	317.102763	180.8
[M+K]+	338.032098	169.9
[M+H-H2O]+	282.066200	157.2
[M+HCOO]-	344.067141	186.0
[M+CH3COO]-	358.082791	206.9
[M+Na-2H]-	320.043606	162.5
[M]+	299.06839142	173.3
[M]-	299.06948858	173.3

Literature stripe

literature stripe

Patent stripe

patents stripe