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

16
Patents

130.02008 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.027356 124.1
[M+Na]+ 153.009298 131.4
[M-H]- 129.012804 125.6
[M+NH4]+ 148.053903 146.2
[M+K]+ 168.983238 129.8
[M+H-H2O]+ 113.017340 118.4
[M+HCOO]- 175.018281 145.4
[M+CH3COO]- 189.033931 175.9
[M+Na-2H]- 150.994746 127.3
[M]+ 130.01953142 124.3
[M]- 130.02062858 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