CID 3069000

Brn 5582927

Structural Information

Molecular Formula
C12H16NO3PS2
SMILES
CCOP(=S)(OCC)OC1=C(C=C(C=C1)SC#N)C
InChI
InChI=1S/C12H16NO3PS2/c1-4-14-17(18,15-5-2)16-12-7-6-11(19-9-13)8-10(12)3/h6-8H,4-5H2,1-3H3
InChIKey
CVKQLYZGJYXHAO-UHFFFAOYSA-N
Compound name
(4-diethoxyphosphinothioyloxy-3-methylphenyl) thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.0309 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.03818 166.0
[M+Na]+ 340.02012 175.4
[M-H]- 316.02362 169.2
[M+NH4]+ 335.06472 180.8
[M+K]+ 355.99406 172.4
[M+H-H2O]+ 300.02816 151.4
[M+HCOO]- 362.02910 180.6
[M+CH3COO]- 376.04475 214.3
[M+Na-2H]- 338.00557 164.8
[M]+ 317.03035 168.7
[M]- 317.03145 168.7
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.