CID 20575617

2,2-dimethylpentane-1,5-diyl diisocyanate

Structural Information

Molecular Formula
C9H14N2O2
SMILES
CC(C)(CCCN=C=O)CN=C=O
InChI
InChI=1S/C9H14N2O2/c1-9(2,6-11-8-13)4-3-5-10-7-12/h3-6H2,1-2H3
InChIKey
OUJCKESIGPLCRN-UHFFFAOYSA-N
Compound name
1,5-diisocyanato-2,2-dimethylpentane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4075
Patents

182.10553 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.112806 139.6
[M+Na]+ 205.094748 146.4
[M-H]- 181.098254 142.5
[M+NH4]+ 200.139353 160.4
[M+K]+ 221.068688 146.0
[M+H-H2O]+ 165.102790 133.9
[M+HCOO]- 227.103731 167.2
[M+CH3COO]- 241.119381 190.5
[M+Na-2H]- 203.080196 147.4
[M]+ 182.10498142 143.7
[M]- 182.10607858 143.7
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