CID 297326

Methallyl isothiocyanate

Structural Information

Molecular Formula
C5H7NS
SMILES
CC(=C)CN=C=S
InChI
InChI=1S/C5H7NS/c1-5(2)3-6-4-7/h1,3H2,2H3
InChIKey
SFCQVEDGNZVACI-UHFFFAOYSA-N
Compound name
3-isothiocyanato-2-methylprop-1-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

161
Patents

113.02992 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.037196 120.3
[M+Na]+ 136.019138 128.3
[M-H]- 112.022644 122.6
[M+NH4]+ 131.063743 144.0
[M+K]+ 151.993078 126.8
[M+H-H2O]+ 96.027180 115.5
[M+HCOO]- 158.028121 140.9
[M+CH3COO]- 172.043771 172.9
[M+Na-2H]- 134.004586 123.9
[M]+ 113.02937142 121.6
[M]- 113.03046858 121.6
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