CID 141194

2,6-diisopropylphenyl isothiocyanate

Structural Information

Molecular Formula

C₁₃H₁₇NS

SMILES

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

InChI

InChI=1S/C13H17NS/c1-9(2)11-6-5-7-12(10(3)4)13(11)14-8-15/h5-7,9-10H,1-4H3

InChIKey

HZGOUCYIYIFQHX-UHFFFAOYSA-N

Compound name

2-isothiocyanato-1,3-di(propan-2-yl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 113
Patents: 219.10817 Da
Monoisotopic Mass: 5.6
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]+	220.11545	151.8
[M+Na]+	242.09739	163.8
[M+NH4]+	237.14199	160.8
[M+K]+	258.07133	154.7
[M-H]-	218.10089	155.3
[M+Na-2H]-	240.08284	157.7
[M]+	219.10762	155.0
[M]-	219.10872	155.0

Literature stripe

literature stripe

Patent stripe

patents stripe