CID 5153183

2,6-diethylphenyl isocyanate

Structural Information

Molecular Formula

C₁₁H₁₃NO

SMILES

CCC1=C(C(=CC=C1)CC)N=C=O

InChI

InChI=1S/C11H13NO/c1-3-9-6-5-7-10(4-2)11(9)12-8-13/h5-7H,3-4H2,1-2H3

InChIKey

AUSRFKVPUCQCCN-UHFFFAOYSA-N

Compound name

1,3-diethyl-2-isocyanatobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 290
Patents: 175.09972 Da
Monoisotopic Mass: 4.3
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]+	176.10700	136.2
[M+Na]+	198.08894	144.9
[M-H]-	174.09244	141.7
[M+NH4]+	193.13354	157.5
[M+K]+	214.06288	142.8
[M+H-H2O]+	158.09698	130.2
[M+HCOO]-	220.09792	163.4
[M+CH3COO]-	234.11357	186.7
[M+Na-2H]-	196.07439	142.9
[M]+	175.09917	138.8
[M]-	175.10027	138.8

Literature stripe

literature stripe

Patent stripe

patents stripe