CID 207757

Hercules 6286-b

Structural Information

Molecular Formula
C12H16NO4PS2
SMILES
CCOP(=S)(OCC)SCN1C2=CC=CC=C2OC1=O
InChI
InChI=1S/C12H16NO4PS2/c1-3-15-18(19,16-4-2)20-9-13-10-7-5-6-8-11(10)17-12(13)14/h5-8H,3-4,9H2,1-2H3
InChIKey
YAAFKGCBOCRHIF-UHFFFAOYSA-N
Compound name
3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1645
Patents

333.02585 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.03313 168.6
[M+Na]+ 356.01507 178.7
[M-H]- 332.01857 171.9
[M+NH4]+ 351.05967 184.5
[M+K]+ 371.98901 175.9
[M+H-H2O]+ 316.02311 160.4
[M+HCOO]- 378.02405 187.2
[M+CH3COO]- 392.03970 204.4
[M+Na-2H]- 354.00052 169.2
[M]+ 333.02530 179.4
[M]- 333.02640 179.4
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

patents stripe