CID 12745460

Propanecarbonyl isothiocyanate

Structural Information

Molecular Formula
C4H5NOS
SMILES
CCC(=O)N=C=S
InChI
InChI=1S/C4H5NOS/c1-2-4(6)5-3-7/h2H2,1H3
InChIKey
LYULLJDMUFOQHU-UHFFFAOYSA-N
Compound name
propanoyl isothiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

34
Patents

115.009186 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.01646 123.3
[M+Na]+ 137.99840 133.2
[M+NH4]+ 133.04301 131.7
[M+K]+ 153.97234 125.8
[M-H]- 114.00191 123.5
[M+Na-2H]- 135.98385 126.9
[M]+ 115.00864 125.0
[M]- 115.00973 125.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe