CID 69403

Propyl isothiocyanate

Structural Information

Molecular Formula

SMILES

CCCN=C=S

InChI

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

InChIKey

KKASGUHLXWAKEZ-UHFFFAOYSA-N

Compound name

1-isothiocyanatopropane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 2036
Patents: 101.02992 Da
Monoisotopic Mass: 2.5
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	116.5
[M+Na]+	124.01914	124.8
[M-H]-	100.02264	118.8
[M+NH4]+	119.06374	140.8
[M+K]+	139.99308	123.8
[M+H-H2O]+	84.027180	111.7
[M+HCOO]-	146.02812	138.2
[M+CH3COO]-	160.04377	170.1
[M+Na-2H]-	122.00459	121.7
[M]+	101.02937	118.7
[M]-	101.03047	118.7

Literature stripe

literature stripe

Patent stripe

patents stripe