CID 7919

Einecs 213-680-0

Structural Information

Molecular Formula
C4H8OS2
SMILES
CC(C)OC(=S)S
InChI
InChI=1S/C4H8OS2/c1-3(2)5-4(6)7/h3H,1-2H3,(H,6,7)
InChIKey
UOJYYXATTMQQNA-UHFFFAOYSA-N
Compound name
propan-2-yloxymethanedithioic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

14
References

8174
Patents

136.00166 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.00894 123.6
[M+Na]+ 158.99088 131.1
[M-H]- 134.99438 124.2
[M+NH4]+ 154.03548 145.9
[M+K]+ 174.96482 129.5
[M+H-H2O]+ 118.99892 118.9
[M+HCOO]- 180.99986 134.7
[M+CH3COO]- 195.01551 172.3
[M+Na-2H]- 156.97633 123.2
[M]+ 136.00111 126.2
[M]- 136.00221 126.2
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