CID 61807

15646-96-5

Structural Information

Molecular Formula

C₁₁H₁₈N₂O₂

SMILES

CC(CC(C)(C)CCN=C=O)CN=C=O

InChI

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

InChIKey

QGLRLXLDMZCFBP-UHFFFAOYSA-N

Compound name

1,6-diisocyanato-2,4,4-trimethylhexane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 30685
Patents: 210.13683 Da
Monoisotopic Mass: 4.5
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]+	211.144106	149.1
[M+Na]+	233.126048	154.9
[M-H]-	209.129554	151.8
[M+NH4]+	228.170653	168.8
[M+K]+	249.099988	154.5
[M+H-H2O]+	193.134090	143.2
[M+HCOO]-	255.135031	175.1
[M+CH3COO]-	269.150681	197.4
[M+Na-2H]-	231.111496	154.7
[M]+	210.13628142	153.4
[M]-	210.13737858	153.4

Literature stripe

literature stripe

Patent stripe

patents stripe