CID 17531

Azinphos-ethyl

Structural Information

Molecular Formula
C12H16N3O3PS2
SMILES
CCOP(=S)(OCC)SCN1C(=O)C2=CC=CC=C2N=N1
InChI
InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3
InChIKey
RQVGAIADHNPSME-UHFFFAOYSA-N
Compound name
3-(diethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

14
References

17291
Patents

345.03708 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.044356 169.3
[M+Na]+ 368.026298 178.1
[M-H]- 344.029804 168.4
[M+NH4]+ 363.070903 181.0
[M+K]+ 384.000238 173.1
[M+H-H2O]+ 328.034340 159.0
[M+HCOO]- 390.035281 183.5
[M+CH3COO]- 404.050931 208.1
[M+Na-2H]- 366.011746 170.5
[M]+ 345.03653142 176.6
[M]- 345.03762858 176.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe