CID 77925

Pubchem_45052149

Structural Information

Molecular Formula

SMILES

CCCSC#N

InChI

InChI=1S/C4H7NS/c1-2-3-6-4-5/h2-3H2,1H3

InChIKey

VDQRHYCVPYJPHU-UHFFFAOYSA-N

Compound name

propyl thiocyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 284
Patents: 101.02992 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	102.03720	114.8
[M+Na]+	124.01914	125.4
[M+NH4]+	119.06374	120.8
[M+K]+	139.99308	115.1
[M-H]-	100.02264	108.6
[M+Na-2H]-	122.00459	117.4
[M]+	101.02937	114.1
[M]-	101.03047	114.1

Literature stripe

literature stripe

Patent stripe

patents stripe