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
8
Annotation Hits

137
References

8641
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 166.7
[M+Na]+ 337.08538 170.7
[M-H]- 313.08888 163.8
[M+NH4]+ 332.12998 182.2
[M+K]+ 353.05932 164.3
[M+H-H2O]+ 297.09342 157.2
[M+HCOO]- 359.09436 176.2
[M+CH3COO]- 373.11001 207.1
[M+Na-2H]- 335.07083 161.5
[M]+ 314.09561 172.5
[M]- 314.09671 172.5
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