CID 26124

Quinalphos

Structural Information

Molecular Formula
C12H15N2O3PS
SMILES
CCOP(=S)(OCC)OC1=NC2=CC=CC=C2N=C1
InChI
InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3
InChIKey
JYQUHIFYBATCCY-UHFFFAOYSA-N
Compound name
diethoxy-quinoxalin-2-yloxy-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

171
References

33421
Patents

298.0541 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.06138 164.4
[M+Na]+ 321.04332 172.4
[M-H]- 297.04682 165.0
[M+NH4]+ 316.08792 179.0
[M+K]+ 337.01726 169.5
[M+H-H2O]+ 281.05136 154.0
[M+HCOO]- 343.05230 184.8
[M+CH3COO]- 357.06795 200.6
[M+Na-2H]- 319.02877 167.7
[M]+ 298.05355 171.4
[M]- 298.05465 171.4
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