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]+ 131.027356 124.8
[M+Na]+ 153.009298 131.8
[M-H]- 129.012804 126.3
[M+NH4]+ 148.053903 146.8
[M+K]+ 168.983238 130.7
[M+H-H2O]+ 113.017340 119.2
[M+HCOO]- 175.018281 145.0
[M+CH3COO]- 189.033931 176.8
[M+Na-2H]- 150.994746 126.8
[M]+ 130.01953142 124.4
[M]- 130.02062858 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.