CID 99831

6-trifluoromethylcyclophosphamide

Structural Information

Molecular Formula
C8H14Cl2F3N2O2P
SMILES
C1CNP(=O)(OC1C(F)(F)F)N(CCCl)CCCl
InChI
InChI=1S/C8H14Cl2F3N2O2P/c9-2-5-15(6-3-10)18(16)14-4-1-7(17-18)8(11,12)13/h7H,1-6H2,(H,14,16)
InChIKey
KJCIGHRTQNBIGS-UHFFFAOYSA-N
Compound name
N,N-bis(2-chloroethyl)-2-oxo-6-(trifluoromethyl)-1,3,2lambda5-oxazaphosphinan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

88
Patents

328.0122 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.01948 162.4
[M+Na]+ 351.00142 169.3
[M-H]- 327.00492 159.2
[M+NH4]+ 346.04602 177.3
[M+K]+ 366.97536 165.8
[M+H-H2O]+ 311.00946 153.4
[M+HCOO]- 373.01040 172.4
[M+CH3COO]- 387.02605 204.7
[M+Na-2H]- 348.98687 163.5
[M]+ 328.01165 160.6
[M]- 328.01275 160.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe