CID 85976

(2-isothiocyanatopropyl)benzene

Structural Information

Molecular Formula

C₁₀H₁₁NS

SMILES

CC(CC1=CC=CC=C1)N=C=S

InChI

InChI=1S/C10H11NS/c1-9(11-8-12)7-10-5-3-2-4-6-10/h2-6,9H,7H2,1H3

InChIKey

AFKRLUUCCIMVQP-UHFFFAOYSA-N

Compound name

2-isothiocyanatopropylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 177.06122 Da
Monoisotopic Mass: 4.0
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	136.8
[M+Na]+	200.050438	144.0
[M-H]-	176.053944	141.8
[M+NH4]+	195.095043	157.8
[M+K]+	216.024378	141.0
[M+H-H2O]+	160.058480	130.5
[M+HCOO]-	222.059421	157.5
[M+CH3COO]-	236.075071	184.1
[M+Na-2H]-	198.035886	140.7
[M]+	177.06067142	138.2
[M]-	177.06176858	138.2

Literature stripe

literature stripe

Patent stripe

patents stripe