CID 13770933

97139-52-1

Structural Information

Molecular Formula
C15H23Cl2N4O3PS
SMILES
C1COP(=O)(NC1N(C(=S)NCC2=CC=CC=C2)O)N(CCCl)CCCl
InChI
InChI=1S/C15H23Cl2N4O3PS/c16-7-9-20(10-8-17)25(23)19-14(6-11-24-25)21(22)15(26)18-12-13-4-2-1-3-5-13/h1-5,14,22H,6-12H2,(H,18,26)(H,19,23)
InChIKey
WXUJKYXCMAQRDM-UHFFFAOYSA-N
Compound name
3-benzyl-1-[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]-1-hydroxythiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.06055 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.06783 188.4
[M+Na]+ 463.04977 190.5
[M-H]- 439.05327 191.6
[M+NH4]+ 458.09437 198.1
[M+K]+ 479.02371 187.1
[M+H-H2O]+ 423.05781 179.9
[M+HCOO]- 485.05875 198.2
[M+CH3COO]- 499.07440 228.6
[M+Na-2H]- 461.03522 187.0
[M]+ 440.06000 190.7
[M]- 440.06110 190.7
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.