CID 3033881

Trimethylhexamethylene diisocyanate

Structural Information

Molecular Formula

C₁₁H₁₈N₂O₂

SMILES

CC(CCCCN=C=O)C(C)(C)N=C=O

InChI

InChI=1S/C11H18N2O2/c1-10(11(2,3)13-9-15)6-4-5-7-12-8-14/h10H,4-7H2,1-3H3

InChIKey

VZXPHDGHQXLXJC-UHFFFAOYSA-N

Compound name

1,6-diisocyanato-5,6-dimethylheptane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 46138
Patents: 210.13683 Da
Monoisotopic Mass: 4.2
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]+	211.14411	149.1
[M+Na]+	233.12605	154.9
[M-H]-	209.12955	151.8
[M+NH4]+	228.17065	168.8
[M+K]+	249.09999	154.5
[M+H-H2O]+	193.13409	143.2
[M+HCOO]-	255.13503	175.1
[M+CH3COO]-	269.15068	197.4
[M+Na-2H]-	231.11150	154.7
[M]+	210.13628	153.4
[M]-	210.13738	153.4

Literature stripe

literature stripe

Patent stripe

patents stripe