CID 14917355

Allylsulfenate

Structural Information

Molecular Formula
C3H6OS
SMILES
C=CCSO
InChI
InChI=1S/C3H6OS/c1-2-3-5-4/h2,4H,1,3H2
InChIKey
WLHNIAVMSNXYHO-UHFFFAOYSA-N
Compound name
3-hydroxysulfanylprop-1-ene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

563
Patents

90.01394 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 91.021216 113.6
[M+Na]+ 113.003158 121.9
[M-H]- 89.006664 113.2
[M+NH4]+ 108.047763 137.2
[M+K]+ 128.977098 120.4
[M+H-H2O]+ 73.011200 109.8
[M+HCOO]- 135.012141 131.7
[M+CH3COO]- 149.027791 160.4
[M+Na-2H]- 110.988606 118.0
[M]+ 90.01339142 114.6
[M]- 90.01448858 114.6
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