CID 3022495

Einecs 298-529-7

Structural Information

Molecular Formula
C16H24N2O2
SMILES
CC1C(CCCC1N=C=O)CC2CCC(CC2)N=C=O
InChI
InChI=1S/C16H24N2O2/c1-12-14(3-2-4-16(12)18-11-20)9-13-5-7-15(8-6-13)17-10-19/h12-16H,2-9H2,1H3
InChIKey
YRYXLQMEAZLZAW-UHFFFAOYSA-N
Compound name
1-isocyanato-3-[(4-isocyanatocyclohexyl)methyl]-2-methylcyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.18378 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.191056 165.6
[M+Na]+ 299.172998 168.2
[M-H]- 275.176504 173.1
[M+NH4]+ 294.217603 182.1
[M+K]+ 315.146938 165.6
[M+H-H2O]+ 259.181040 157.2
[M+HCOO]- 321.181981 186.8
[M+CH3COO]- 335.197631 208.3
[M+Na-2H]- 297.158446 166.3
[M]+ 276.18323142 160.1
[M]- 276.18432858 160.1
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

No patent data available for this compound.