CID 144188

2-ethyl-6-methylphenyl isothiocyanate

Structural Information

Molecular Formula

C₁₀H₁₁NS

SMILES

CCC1=CC=CC(=C1N=C=S)C

InChI

InChI=1S/C10H11NS/c1-3-9-6-4-5-8(2)10(9)11-7-12/h4-6H,3H2,1-2H3

InChIKey

IPCSOFYQRXYMDN-UHFFFAOYSA-N

Compound name

1-ethyl-2-isothiocyanato-3-methylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 177.06122 Da
Monoisotopic Mass: 4.5
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]+	178.068496	135.0
[M+Na]+	200.050438	144.3
[M-H]-	176.053944	140.7
[M+NH4]+	195.095043	156.8
[M+K]+	216.024378	140.8
[M+H-H2O]+	160.058480	129.1
[M+HCOO]-	222.059421	156.7
[M+CH3COO]-	236.075071	185.5
[M+Na-2H]-	198.035886	138.8
[M]+	177.06067142	137.8
[M]-	177.06176858	137.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe