CID 138659

2,4,6-trimethylphenyl isothiocyanate

Structural Information

Molecular Formula

C₁₀H₁₁NS

SMILES

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

InChI

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

InChIKey

KKYMYPLVBCVDPL-UHFFFAOYSA-N

Compound name

2-isothiocyanato-1,3,5-trimethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 141
Patents: 177.06122 Da
Monoisotopic Mass: 4.4
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]+	178.06850	134.2
[M+Na]+	200.05044	144.4
[M-H]-	176.05394	140.3
[M+NH4]+	195.09504	156.3
[M+K]+	216.02438	140.9
[M+H-H2O]+	160.05848	128.6
[M+HCOO]-	222.05942	155.9
[M+CH3COO]-	236.07507	186.6
[M+Na-2H]-	198.03589	137.4
[M]+	177.06067	137.4
[M]-	177.06177	137.4

Literature stripe

literature stripe

Patent stripe

patents stripe