CID 141193

2,6-diethylphenyl isothiocyanate

Structural Information

Molecular Formula

C₁₁H₁₃NS

SMILES

CCC1=C(C(=CC=C1)CC)N=C=S

InChI

InChI=1S/C11H13NS/c1-3-9-6-5-7-10(4-2)11(9)12-8-13/h5-7H,3-4H2,1-2H3

InChIKey

QDPPZHPTDMQNBE-UHFFFAOYSA-N

Compound name

1,3-diethyl-2-isothiocyanatobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 83
Patents: 191.07687 Da
Monoisotopic Mass: 4.9
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]+	192.08415	139.5
[M+Na]+	214.06609	148.4
[M-H]-	190.06959	145.1
[M+NH4]+	209.11069	160.7
[M+K]+	230.04003	144.6
[M+H-H2O]+	174.07413	133.4
[M+HCOO]-	236.07507	160.9
[M+CH3COO]-	250.09072	188.5
[M+Na-2H]-	212.05154	142.8
[M]+	191.07632	142.7
[M]-	191.07742	142.7

Literature stripe

literature stripe

Patent stripe

patents stripe