CID 4420

Naled

Structural Information

Molecular Formula

C₄H₇Br₂Cl₂O₄P

SMILES

COP(=O)(OC)OC(C(Cl)(Cl)Br)Br

InChI

InChI=1S/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3

InChIKey

BUYMVQAILCEWRR-UHFFFAOYSA-N

Compound name

(1,2-dibromo-2,2-dichloroethyl) dimethyl phosphate

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 117
References: 15417
Patents: 377.7826 Da
Monoisotopic Mass: 2.5
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]+	378.78988	166.2
[M+Na]+	400.77182	179.1
[M-H]-	376.77532	170.0
[M+NH4]+	395.81642	184.5
[M+K]+	416.74576	161.7
[M+H-H2O]+	360.77986	173.7
[M+HCOO]-	422.78080	176.2
[M+CH3COO]-	436.79645	210.3
[M+Na-2H]-	398.75727	170.6
[M]+	377.78205	204.8
[M]-	377.78315	204.8

Literature stripe

literature stripe

Patent stripe

patents stripe