CID 20027

Butylxanthogenic acid thioanhydride

Structural Information

Molecular Formula
C10H18O2S3
SMILES
CCCCOC(=S)SC(=S)OCCCC
InChI
InChI=1S/C10H18O2S3/c1-3-5-7-11-9(13)15-10(14)12-8-6-4-2/h3-8H2,1-2H3
InChIKey
HKVCKTCLLPVCKU-UHFFFAOYSA-N
Compound name
O-butyl butoxycarbothioylsulfanylmethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.0469 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.05418 157.7
[M+Na]+ 289.03612 162.4
[M-H]- 265.03962 156.3
[M+NH4]+ 284.08072 174.3
[M+K]+ 305.01006 156.8
[M+H-H2O]+ 249.04416 151.3
[M+HCOO]- 311.04510 161.1
[M+CH3COO]- 325.06075 194.4
[M+Na-2H]- 287.02157 153.8
[M]+ 266.04635 161.8
[M]- 266.04745 161.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.