CID 13574

Sodium o-isopentyl dithiocarbonate

Structural Information

Molecular Formula
C6H12OS2
SMILES
CC(C)CCOC(=S)S
InChI
InChI=1S/C6H12OS2/c1-5(2)3-4-7-6(8)9/h5H,3-4H2,1-2H3,(H,8,9)
InChIKey
CONMNFZLRNYHIQ-UHFFFAOYSA-N
Compound name
3-methylbutoxymethanedithioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

465
Patents

164.03296 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.04024 132.2
[M+Na]+ 187.02218 138.9
[M-H]- 163.02568 132.5
[M+NH4]+ 182.06678 153.4
[M+K]+ 202.99612 136.8
[M+H-H2O]+ 147.03022 127.2
[M+HCOO]- 209.03116 142.7
[M+CH3COO]- 223.04681 178.2
[M+Na-2H]- 185.00763 131.0
[M]+ 164.03241 135.6
[M]- 164.03351 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

literature stripe

Patent stripe

patents stripe