CID 13770934

97139-53-2

Structural Information

Molecular Formula
C14H27Cl2N4O3PS
SMILES
C1CCC(CC1)NC(=S)N(C2CCOP(=O)(N2)N(CCCl)CCCl)O
InChI
InChI=1S/C14H27Cl2N4O3PS/c15-7-9-19(10-8-16)24(22)18-13(6-11-23-24)20(21)14(25)17-12-4-2-1-3-5-12/h12-13,21H,1-11H2,(H,17,25)(H,18,22)
InChIKey
ZSSACMKVUXSOFB-UHFFFAOYSA-N
Compound name
1-[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]-3-cyclohexyl-1-hydroxythiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.09186 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.09914 186.6
[M+Na]+ 455.08108 186.2
[M-H]- 431.08458 188.7
[M+NH4]+ 450.12568 196.4
[M+K]+ 471.05502 183.7
[M+H-H2O]+ 415.08912 178.6
[M+HCOO]- 477.09006 192.5
[M+CH3COO]- 491.10571 227.0
[M+Na-2H]- 453.06653 183.3
[M]+ 432.09131 184.5
[M]- 432.09241 184.5
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.