CID 39223

Isazofos

Structural Information

Molecular Formula
C9H17ClN3O3PS
SMILES
CCOP(=S)(OCC)OC1=NN(C(=N1)Cl)C(C)C
InChI
InChI=1S/C9H17ClN3O3PS/c1-5-14-17(18,15-6-2)16-9-11-8(10)13(12-9)7(3)4/h7H,5-6H2,1-4H3
InChIKey
XRHGWAGWAHHFLF-UHFFFAOYSA-N
Compound name
(5-chloro-1-propan-2-yl-1,2,4-triazol-3-yl)oxy-diethoxy-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

17
References

15125
Patents

313.0417 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.04898 164.0
[M+Na]+ 336.03092 173.0
[M-H]- 312.03442 163.5
[M+NH4]+ 331.07552 178.9
[M+K]+ 352.00486 170.7
[M+H-H2O]+ 296.03896 155.0
[M+HCOO]- 358.03990 179.3
[M+CH3COO]- 372.05555 202.6
[M+Na-2H]- 334.01637 161.4
[M]+ 313.04115 173.9
[M]- 313.04225 173.9
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