CID 77369

Hercules 7846-d

Structural Information

Molecular Formula
C12H16NO3PS3
SMILES
CCOP(=S)(OCC)SCN1C2=CC=CC=C2SC1=O
InChI
InChI=1S/C12H16NO3PS3/c1-3-15-17(18,16-4-2)19-9-13-10-7-5-6-8-11(10)20-12(13)14/h5-8H,3-4,9H2,1-2H3
InChIKey
ZPJYFNFFEIIYRC-UHFFFAOYSA-N
Compound name
3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.003 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.01028 168.8
[M+Na]+ 371.99222 178.7
[M-H]- 347.99572 170.6
[M+NH4]+ 367.03682 185.1
[M+K]+ 387.96616 172.7
[M+H-H2O]+ 332.00026 160.7
[M+HCOO]- 394.00120 182.3
[M+CH3COO]- 408.01685 207.3
[M+Na-2H]- 369.97767 168.1
[M]+ 349.00245 176.9
[M]- 349.00355 176.9
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.