CID 4612711

2,5-di-tert-butylphenyl isocyanate

Structural Information

Molecular Formula

C₁₅H₂₁NO

SMILES

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

InChI

InChI=1S/C15H21NO/c1-14(2,3)11-7-8-12(15(4,5)6)13(9-11)16-10-17/h7-9H,1-6H3

InChIKey

OGRXPRRFOBXEEX-UHFFFAOYSA-N

Compound name

1,4-ditert-butyl-2-isocyanatobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 231.16231 Da
Monoisotopic Mass: 6.1
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]+	232.169586	154.0
[M+Na]+	254.151528	162.1
[M-H]-	230.155034	159.5
[M+NH4]+	249.196133	173.4
[M+K]+	270.125468	159.9
[M+H-H2O]+	214.159570	148.6
[M+HCOO]-	276.160511	176.7
[M+CH3COO]-	290.176161	198.3
[M+Na-2H]-	252.136976	160.1
[M]+	231.16176142	156.9
[M]-	231.16285858	156.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe