CID 55265416

1-isocyano-2-(methylsulfanyl)ethane

Structural Information

Molecular Formula
C4H7NS
SMILES
CSCC[N+]#[C-]
InChI
InChI=1S/C4H7NS/c1-5-3-4-6-2/h3-4H2,2H3
InChIKey
FGQBPVHOUBONEN-UHFFFAOYSA-N
Compound name
1-isocyano-2-methylsulfanylethane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

101.02992 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 102.037196 122.3
[M+Na]+ 124.019138 132.2
[M-H]- 100.022644 123.1
[M+NH4]+ 119.063743 143.3
[M+K]+ 139.993078 126.9
[M+H-H2O]+ 84.027180 116.4
[M+HCOO]- 146.028121 137.4
[M+CH3COO]- 160.043771 171.9
[M+Na-2H]- 122.004586 127.4
[M]+ 101.02937142 116.4
[M]- 101.03046858 116.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe