CID 15165117

1,6-diisocyanato-2,2,4,4-tetramethylhexane

Structural Information

Molecular Formula
C12H20N2O2
SMILES
CC(C)(CCN=C=O)CC(C)(C)CN=C=O
InChI
InChI=1S/C12H20N2O2/c1-11(2,5-6-13-9-15)7-12(3,4)8-14-10-16/h5-8H2,1-4H3
InChIKey
VLVVSHOQIJBJAG-UHFFFAOYSA-N
Compound name
1,6-diisocyanato-2,2,4,4-tetramethylhexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

809
Patents

224.15248 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.159756 152.9
[M+Na]+ 247.141698 158.9
[M-H]- 223.145204 155.6
[M+NH4]+ 242.186303 172.2
[M+K]+ 263.115638 158.2
[M+H-H2O]+ 207.149740 147.4
[M+HCOO]- 269.150681 178.0
[M+CH3COO]- 283.166331 200.0
[M+Na-2H]- 245.127146 160.0
[M]+ 224.15193142 157.7
[M]- 224.15302858 157.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe