CID 19763971

Ns00062191

Structural Information

Molecular Formula
C12H20N2O3
SMILES
CC1(CC(CC(C1)(C)CNC(=O)O)N=C=O)C
InChI
InChI=1S/C12H20N2O3/c1-11(2)4-9(14-8-15)5-12(3,6-11)7-13-10(16)17/h9,13H,4-7H2,1-3H3,(H,16,17)
InChIKey
WPVVKBNGJBVQFJ-UHFFFAOYSA-N
Compound name
(5-isocyanato-1,3,3-trimethylcyclohexyl)methylcarbamic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

240.1474 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.154676 151.9
[M+Na]+ 263.136618 157.6
[M-H]- 239.140124 155.2
[M+NH4]+ 258.181223 173.0
[M+K]+ 279.110558 156.6
[M+H-H2O]+ 223.144660 147.7
[M+HCOO]- 285.145601 173.4
[M+CH3COO]- 299.161251 196.2
[M+Na-2H]- 261.122066 156.6
[M]+ 240.14685142 150.2
[M]- 240.14794858 150.2
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