CID 22182940

68882-56-4

Structural Information

Molecular Formula

C₁₂H₂₀N₂O₂

SMILES

CC(CCCCN=C=O)CC(C)CN=C=O

InChI

InChI=1S/C12H20N2O2/c1-11(5-3-4-6-13-9-15)7-12(2)8-14-10-16/h11-12H,3-8H2,1-2H3

InChIKey

ULJDCHKHOJHGBW-UHFFFAOYSA-N

Compound name

1,8-diisocyanato-2,4-dimethyloctane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 601
Patents: 224.15248 Da
Monoisotopic Mass: 5.0
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]+	225.159756	154.8
[M+Na]+	247.141698	159.4
[M-H]-	223.145204	157.0
[M+NH4]+	242.186303	173.7
[M+K]+	263.115638	158.8
[M+H-H2O]+	207.149740	148.0
[M+HCOO]-	269.150681	180.9
[M+CH3COO]-	283.166331	201.0
[M+Na-2H]-	245.127146	157.7
[M]+	224.15193142	159.2
[M]-	224.15302858	159.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe