CID 13770929

97139-48-5

Structural Information

Molecular Formula
C12H23Cl2N4O4PS
SMILES
C1COP(=O)(NC1N(C(=O)N2CCSCC2)O)N(CCCl)CCCl
InChI
InChI=1S/C12H23Cl2N4O4PS/c13-2-4-17(5-3-14)23(21)15-11(1-8-22-23)18(20)12(19)16-6-9-24-10-7-16/h11,20H,1-10H2,(H,15,21)
InChIKey
QQIKNSRTSSXTMO-UHFFFAOYSA-N
Compound name
N-[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]-N-hydroxythiomorpholine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.05548 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.06276 178.5
[M+Na]+ 443.04470 179.4
[M-H]- 419.04820 179.8
[M+NH4]+ 438.08930 187.7
[M+K]+ 459.01864 178.1
[M+H-H2O]+ 403.05274 170.1
[M+HCOO]- 465.05368 183.1
[M+CH3COO]- 479.06933 220.8
[M+Na-2H]- 441.03015 175.9
[M]+ 420.05493 178.1
[M]- 420.05603 178.1
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.