CID 90597

Bayer 25660

Structural Information

Molecular Formula
C10H12N3O4PS
SMILES
COP(=S)(OC)OCN1C(=O)C2=CC=CC=C2N=N1
InChI
InChI=1S/C10H12N3O4PS/c1-15-18(19,16-2)17-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3
InChIKey
JEFGUNXGBMDINK-UHFFFAOYSA-N
Compound name
3-(dimethoxyphosphinothioyloxymethyl)-1,2,3-benzotriazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.02863 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.03591 161.8
[M+Na]+ 324.01785 171.4
[M-H]- 300.02135 161.7
[M+NH4]+ 319.06245 175.0
[M+K]+ 339.99179 168.8
[M+H-H2O]+ 284.02589 151.3
[M+HCOO]- 346.02683 181.8
[M+CH3COO]- 360.04248 200.0
[M+Na-2H]- 322.00330 165.6
[M]+ 301.02808 169.5
[M]- 301.02918 169.5
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.