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

43
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 119.6
[M+Na]+ 137.99840 127.9
[M-H]- 114.00191 122.0
[M+NH4]+ 133.04301 143.2
[M+K]+ 153.97234 127.1
[M+H-H2O]+ 98.006446 114.7
[M+HCOO]- 160.00739 140.7
[M+CH3COO]- 174.02304 171.1
[M+Na-2H]- 135.98385 123.7
[M]+ 115.00864 121.8
[M]- 115.00973 121.8
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