CID 110714

Bayer 19641

Structural Information

Molecular Formula
C12H16NO2PS2
SMILES
CCOP(=S)(OCC)SC(C#N)C1=CC=CC=C1
InChI
InChI=1S/C12H16NO2PS2/c1-3-14-16(17,15-4-2)18-12(10-13)11-8-6-5-7-9-11/h5-9,12H,3-4H2,1-2H3
InChIKey
YUANLZKNZVUHDR-UHFFFAOYSA-N
Compound name
2-diethoxyphosphinothioylsulfanyl-2-phenylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.036 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.04328 165.9
[M+Na]+ 324.02522 174.0
[M-H]- 300.02872 168.6
[M+NH4]+ 319.06982 180.8
[M+K]+ 339.99916 170.6
[M+H-H2O]+ 284.03326 151.1
[M+HCOO]- 346.03420 179.4
[M+CH3COO]- 360.04985 211.2
[M+Na-2H]- 322.01067 164.3
[M]+ 301.03545 166.2
[M]- 301.03655 166.2
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.