CID 3034002

1218-13-9

Structural Information

Molecular Formula
C10H12NO4PS2
SMILES
COP(=S)(OC)SCN1C2=CC=CC=C2OC1=O
InChI
InChI=1S/C10H12NO4PS2/c1-13-16(17,14-2)18-7-11-8-5-3-4-6-9(8)15-10(11)12/h3-6H,7H2,1-2H3
InChIKey
BUYSMFTYOZPNHJ-UHFFFAOYSA-N
Compound name
3-(dimethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.99454 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.00182 159.6
[M+Na]+ 327.98376 170.6
[M-H]- 303.98726 163.3
[M+NH4]+ 323.02836 176.6
[M+K]+ 343.95770 168.3
[M+H-H2O]+ 287.99180 151.8
[M+HCOO]- 349.99274 178.9
[M+CH3COO]- 364.00839 198.6
[M+Na-2H]- 325.96921 161.1
[M]+ 304.99399 169.8
[M]- 304.99509 169.8
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.