CID 3060707

B 679

Structural Information

Molecular Formula
C8H17Cl2N2OPS
SMILES
CCC1COP(=S)(N1)N(CCCl)CCCl
InChI
InChI=1S/C8H17Cl2N2OPS/c1-2-8-7-13-14(15,11-8)12(5-3-9)6-4-10/h8H,2-7H2,1H3,(H,11,15)
InChIKey
OBYIPKKBGXJMLV-UHFFFAOYSA-N
Compound name
N,N-bis(2-chloroethyl)-4-ethyl-2-sulfanylidene-1,3,2lambda5-oxazaphospholidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.01764 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.02492 156.7
[M+Na]+ 313.00686 163.6
[M-H]- 289.01036 157.8
[M+NH4]+ 308.05146 175.5
[M+K]+ 328.98080 160.0
[M+H-H2O]+ 273.01490 150.5
[M+HCOO]- 335.01584 168.2
[M+CH3COO]- 349.03149 198.2
[M+Na-2H]- 310.99231 154.4
[M]+ 290.01709 160.7
[M]- 290.01819 160.7
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.