CID 75263

Isopropyl isothiocyanate

Structural Information

Molecular Formula

SMILES

CC(C)N=C=S

InChI

InChI=1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3

InChIKey

VHBFEIBMZHEWSX-UHFFFAOYSA-N

Compound name

2-isothiocyanatopropane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 10
References: 1472
Patents: 101.02992 Da
Monoisotopic Mass: 2.4
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	120.3
[M+Na]+	124.01914	130.6
[M+NH4]+	119.06374	129.5
[M+K]+	139.99308	122.8
[M-H]-	100.02264	121.3
[M+Na-2H]-	122.00459	124.5
[M]+	101.02937	122.3
[M]-	101.03047	122.3

Literature stripe

literature stripe

Patent stripe

patents stripe