CID 43545584

2-isothiocyanatopropanamide

Structural Information

Molecular Formula
C4H6N2OS
SMILES
CC(C(=O)N)N=C=S
InChI
InChI=1S/C4H6N2OS/c1-3(4(5)7)6-2-8/h3H,1H3,(H2,5,7)
InChIKey
SVGCFFIVBPNJER-UHFFFAOYSA-N
Compound name
2-isothiocyanatopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

130.02008 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.02736 124.8
[M+Na]+ 153.00930 131.8
[M-H]- 129.01280 126.3
[M+NH4]+ 148.05390 146.8
[M+K]+ 168.98324 130.7
[M+H-H2O]+ 113.01734 119.2
[M+HCOO]- 175.01828 145.0
[M+CH3COO]- 189.03393 176.8
[M+Na-2H]- 150.99475 126.8
[M]+ 130.01953 124.4
[M]- 130.02063 124.4
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

No patent data available for this compound.