CID 112352

Carbonodithioic acid, s-methyl o-(2-methylpropyl) ester

Structural Information

Molecular Formula
C6H12OS2
SMILES
CC(C)COC(=S)SC
InChI
InChI=1S/C6H12OS2/c1-5(2)4-7-6(8)9-3/h5H,4H2,1-3H3
InChIKey
HAWQDXROBHHWFI-UHFFFAOYSA-N
Compound name
O-(2-methylpropyl) methylsulfanylmethanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

164.03296 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.040236 132.4
[M+Na]+ 187.022178 139.2
[M-H]- 163.025684 132.7
[M+NH4]+ 182.066783 153.7
[M+K]+ 202.996118 137.1
[M+H-H2O]+ 147.030220 127.4
[M+HCOO]- 209.031161 142.9
[M+CH3COO]- 223.046811 177.6
[M+Na-2H]- 185.007626 131.1
[M]+ 164.03241142 135.6
[M]- 164.03350858 135.6
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

patents stripe