CID 75815

3-phenylpropyl isothiocyanate

Structural Information

Molecular Formula

C₁₀H₁₁NS

SMILES

C1=CC=C(C=C1)CCCN=C=S

InChI

InChI=1S/C10H11NS/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2

InChIKey

GRUOGLPIAPZLHJ-UHFFFAOYSA-N

Compound name

3-isothiocyanatopropylbenzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 11
References: 196
Patents: 177.06122 Da
Monoisotopic Mass: 3.9
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]+	178.068496	136.1
[M+Na]+	200.050438	143.7
[M-H]-	176.053944	141.1
[M+NH4]+	195.095043	157.3
[M+K]+	216.024378	140.2
[M+H-H2O]+	160.058480	129.8
[M+HCOO]-	222.059421	157.9
[M+CH3COO]-	236.075071	183.3
[M+Na-2H]-	198.035886	141.2
[M]+	177.06067142	138.2
[M]-	177.06176858	138.2

Literature stripe

literature stripe

Patent stripe

patents stripe