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

15
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 124.1
[M+Na]+ 153.00930 131.4
[M-H]- 129.01280 125.6
[M+NH4]+ 148.05390 146.2
[M+K]+ 168.98324 129.8
[M+H-H2O]+ 113.01734 118.4
[M+HCOO]- 175.01828 145.4
[M+CH3COO]- 189.03393 175.9
[M+Na-2H]- 150.99475 127.3
[M]+ 130.01953 124.3
[M]- 130.02063 124.3
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