CID 43553589

3-isothiocyanatopropanamide

Structural Information

Molecular Formula
C4H6N2OS
SMILES
C(CN=C=S)C(=O)N
InChI
InChI=1S/C4H6N2OS/c5-4(7)1-2-6-3-8/h1-2H2,(H2,5,7)
InChIKey
CQWUBFORUPOFGO-UHFFFAOYSA-N
Compound name
3-isothiocyanatopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

130.02008 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.02736 126.6
[M+Na]+ 153.00930 134.7
[M+NH4]+ 148.05390 134.1
[M+K]+ 168.98324 128.0
[M-H]- 129.01280 126.7
[M+Na-2H]- 150.99475 129.5
[M]+ 130.01953 127.8
[M]- 130.02063 127.8
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