CID 12499358

1-(cyanosulfanyl)propan-2-one

Structural Information

Molecular Formula
C4H5NOS
SMILES
CC(=O)CSC#N
InChI
InChI=1S/C4H5NOS/c1-4(6)2-7-3-5/h2H2,1H3
InChIKey
HBEQAYDPEJTYND-UHFFFAOYSA-N
Compound name
2-oxopropyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

56
Patents

115.009186 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.01646 122.3
[M+Na]+ 137.99840 132.4
[M-H]- 114.00191 124.4
[M+NH4]+ 133.04301 143.5
[M+K]+ 153.97234 132.2
[M+H-H2O]+ 98.006446 111.6
[M+HCOO]- 160.00739 137.7
[M+CH3COO]- 174.02304 181.8
[M+Na-2H]- 135.98385 125.9
[M]+ 115.00864 120.1
[M]- 115.00973 120.1
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