CID 5125

Tribufos

Structural Information

Molecular Formula
C12H27OPS3
SMILES
CCCCSP(=O)(SCCCC)SCCCC
InChI
InChI=1S/C12H27OPS3/c1-4-7-10-15-14(13,16-11-8-5-2)17-12-9-6-3/h4-12H2,1-3H3
InChIKey
ZOKXUAHZSKEQSS-UHFFFAOYSA-N
Compound name
1-bis(butylsulfanyl)phosphorylsulfanylbutane
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

137
References

8251
Patents

314.09616 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.10344 166.6
[M+Na]+ 337.08538 173.0
[M+NH4]+ 332.12998 173.9
[M+K]+ 353.05932 161.8
[M-H]- 313.08888 165.8
[M+Na-2H]- 335.07083 166.0
[M]+ 314.09561 168.5
[M]- 314.09671 168.5
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