CID 120365

736-96-9

Structural Information

Molecular Formula
C12H17ClNO6P
SMILES
CCCCOP(=O)(OCCCl)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C12H17ClNO6P/c1-2-3-9-18-21(17,19-10-8-13)20-12-6-4-11(5-7-12)14(15)16/h4-7H,2-3,8-10H2,1H3
InChIKey
DYZYXMBAUSBQLC-UHFFFAOYSA-N
Compound name
butyl 2-chloroethyl (4-nitrophenyl) phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.0482 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.055476 172.7
[M+Na]+ 360.037418 178.7
[M-H]- 336.040924 175.1
[M+NH4]+ 355.082023 186.9
[M+K]+ 376.011358 172.6
[M+H-H2O]+ 320.045460 169.3
[M+HCOO]- 382.046401 197.5
[M+CH3COO]- 396.062051 201.0
[M+Na-2H]- 358.022866 178.2
[M]+ 337.04765142 180.7
[M]- 337.04874858 180.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.