CID 3022276

1-isocyanato-4-(isocyanatomethyl)-1-methylcyclohexane

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

611
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

literature stripe

Patent stripe

patents stripe