CID 3042040

O-ethyl-diethylaminomethylphosphate isothiuronium

Structural Information

Molecular Formula
C8H20N3O2PS
SMILES
CCN(CC)CP(=O)(OCC)SC(=N)N
InChI
InChI=1S/C8H20N3O2PS/c1-4-11(5-2)7-14(12,13-6-3)15-8(9)10/h4-7H2,1-3H3,(H3,9,10)
InChIKey
CQVRMPKAHFMHHS-UHFFFAOYSA-N
Compound name
[diethylaminomethyl(ethoxy)phosphoryl] carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.10138 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.10866 157.7
[M+Na]+ 276.09060 161.3
[M-H]- 252.09410 157.1
[M+NH4]+ 271.13520 175.0
[M+K]+ 292.06454 160.6
[M+H-H2O]+ 236.09864 148.4
[M+HCOO]- 298.09958 181.6
[M+CH3COO]- 312.11523 204.2
[M+Na-2H]- 274.07605 156.0
[M]+ 253.10083 160.8
[M]- 253.10193 160.8
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.