CID 3497652

2-tert-butyl-6-methylphenyl isocyanate

Structural Information

Molecular Formula

C₁₂H₁₅NO

SMILES

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

InChI

InChI=1S/C12H15NO/c1-9-6-5-7-10(12(2,3)4)11(9)13-8-14/h5-7H,1-4H3

InChIKey

VCHAHDOWZAYVEM-UHFFFAOYSA-N

Compound name

1-tert-butyl-2-isocyanato-3-methylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 120
Patents: 189.11537 Da
Monoisotopic Mass: 4.8
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]+	190.122646	140.8
[M+Na]+	212.104588	149.7
[M-H]-	188.108094	146.5
[M+NH4]+	207.149193	161.8
[M+K]+	228.078528	147.8
[M+H-H2O]+	172.112630	135.4
[M+HCOO]-	234.113571	166.1
[M+CH3COO]-	248.129221	189.4
[M+Na-2H]-	210.090036	147.7
[M]+	189.11482142	143.2
[M]-	189.11591858	143.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe