CID 46410

Tris(2-chloro-2-nitro-1-butyl) phosphate

Structural Information

Molecular Formula
C12H21Cl3N3O10P
SMILES
CCC(COP(=O)(OCC(CC)([N+](=O)[O-])Cl)OCC(CC)([N+](=O)[O-])Cl)([N+](=O)[O-])Cl
InChI
InChI=1S/C12H21Cl3N3O10P/c1-4-10(13,16(19)20)7-26-29(25,27-8-11(14,5-2)17(21)22)28-9-12(15,6-3)18(23)24/h4-9H2,1-3H3
InChIKey
RMWZIPNZLJJXGY-UHFFFAOYSA-N
Compound name
tris(2-chloro-2-nitrobutyl) phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.00302 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.01030 214.7
[M+Na]+ 525.99224 217.6
[M-H]- 501.99574 225.6
[M+NH4]+ 521.03684 228.3
[M+K]+ 541.96618 221.3
[M+H-H2O]+ 486.00028 185.6
[M+HCOO]- 548.00122 230.3
[M+CH3COO]- 562.01687 215.9
[M+Na-2H]- 523.97769 207.8
[M]+ 503.00247 214.3
[M]- 503.00357 214.3
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.