CID 8867

Einecs 246-805-2

Structural Information

Molecular Formula
C5H10OS2
SMILES
CCC(C)OC(=S)S
InChI
InChI=1S/C5H10OS2/c1-3-4(2)6-5(7)8/h4H,3H2,1-2H3,(H,7,8)
InChIKey
WQIPONAWDJJUPQ-UHFFFAOYSA-N
Compound name
butan-2-yloxymethanedithioic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

72
Patents

150.0173 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.024576 127.9
[M+Na]+ 173.006518 135.0
[M-H]- 149.010024 128.4
[M+NH4]+ 168.051123 149.7
[M+K]+ 188.980458 133.2
[M+H-H2O]+ 133.014560 123.0
[M+HCOO]- 195.015501 138.7
[M+CH3COO]- 209.031151 175.3
[M+Na-2H]- 170.991966 127.1
[M]+ 150.01675142 130.9
[M]- 150.01784858 130.9
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