CID 140501

2,4,5-trimethylphenyl isothiocyanate

Structural Information

Molecular Formula

C₁₀H₁₁NS

SMILES

CC1=CC(=C(C=C1C)N=C=S)C

InChI

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

InChIKey

STZONCTUVBZNCF-UHFFFAOYSA-N

Compound name

1-isothiocyanato-2,4,5-trimethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
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	138.4
[M+Na]+	200.05044	152.1
[M+NH4]+	195.09504	148.2
[M+K]+	216.02438	142.2
[M-H]-	176.05394	142.5
[M+Na-2H]-	198.03589	145.4
[M]+	177.06067	142.1
[M]-	177.06177	142.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe