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]+ 145.043016 128.4
[M+Na]+ 167.024958 135.4
[M-H]- 143.028464 130.3
[M+NH4]+ 162.069563 150.4
[M+K]+ 182.998898 134.0
[M+H-H2O]+ 127.033000 122.6
[M+HCOO]- 189.033941 150.1
[M+CH3COO]- 203.049591 179.0
[M+Na-2H]- 165.010406 132.2
[M]+ 144.03519142 130.0
[M]- 144.03628858 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.