CID 3022277

1-isocyanato-3-(isocyanatomethyl)-1-methylcyclohexane

Structural Information

Molecular Formula
C10H14N2O2
SMILES
CC1(CCCC(C1)CN=C=O)N=C=O
InChI
InChI=1S/C10H14N2O2/c1-10(12-8-14)4-2-3-9(5-10)6-11-7-13/h9H,2-6H2,1H3
InChIKey
KHXVVWQPIQVNRH-UHFFFAOYSA-N
Compound name
1-isocyanato-3-(isocyanatomethyl)-1-methylcyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

998
Patents

194.10553 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.112806 139.7
[M+Na]+ 217.094748 145.8
[M-H]- 193.098254 145.5
[M+NH4]+ 212.139353 161.8
[M+K]+ 233.068688 145.0
[M+H-H2O]+ 177.102790 133.8
[M+HCOO]- 239.103731 165.9
[M+CH3COO]- 253.119381 190.4
[M+Na-2H]- 215.080196 146.7
[M]+ 194.10498142 138.6
[M]- 194.10607858 138.6
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