CID 12374766

3-isothiocyanato-n-methylpropanamide

Structural Information

Molecular Formula
C5H8N2OS
SMILES
CNC(=O)CCN=C=S
InChI
InChI=1S/C5H8N2OS/c1-6-5(8)2-3-7-4-9/h2-3H2,1H3,(H,6,8)
InChIKey
NRIYQKLSBVXOSA-UHFFFAOYSA-N
Compound name
3-isothiocyanato-N-methylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

144.03574 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.04302 128.4
[M+Na]+ 167.02496 135.4
[M-H]- 143.02846 130.3
[M+NH4]+ 162.06956 150.4
[M+K]+ 182.99890 134.0
[M+H-H2O]+ 127.03300 122.6
[M+HCOO]- 189.03394 150.1
[M+CH3COO]- 203.04959 179.0
[M+Na-2H]- 165.01041 132.2
[M]+ 144.03519 130.0
[M]- 144.03629 130.0
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

No patent data available for this compound.