CID 5392

Temephos

Structural Information

Molecular Formula
C16H20O6P2S3
SMILES
COP(=S)(OC)OC1=CC=C(C=C1)SC2=CC=C(C=C2)OP(=S)(OC)OC
InChI
InChI=1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3
InChIKey
WWJZWCUNLNYYAU-UHFFFAOYSA-N
Compound name
[4-(4-dimethoxyphosphinothioyloxyphenyl)sulfanylphenoxy]-dimethoxy-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

596
References

33662
Patents

465.98972 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.99700 190.7
[M+Na]+ 488.97894 195.0
[M-H]- 464.98244 193.2
[M+NH4]+ 484.02354 199.8
[M+K]+ 504.95288 190.3
[M+H-H2O]+ 448.98698 176.8
[M+HCOO]- 510.98792 208.7
[M+CH3COO]- 525.00357 227.7
[M+Na-2H]- 486.96439 190.2
[M]+ 465.98917 198.4
[M]- 465.99027 198.4
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