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]+ 338.05548 172.7
[M+Na]+ 360.03742 178.7
[M-H]- 336.04092 175.1
[M+NH4]+ 355.08202 186.9
[M+K]+ 376.01136 172.6
[M+H-H2O]+ 320.04546 169.3
[M+HCOO]- 382.04640 197.5
[M+CH3COO]- 396.06205 201.0
[M+Na-2H]- 358.02287 178.2
[M]+ 337.04765 180.7
[M]- 337.04875 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.