CID 54257939

Methyl 4-isocyanatocyclohexane-1-carboxylate

Structural Information

Molecular Formula
C9H13NO3
SMILES
COC(=O)C1CCC(CC1)N=C=O
InChI
InChI=1S/C9H13NO3/c1-13-9(12)7-2-4-8(5-3-7)10-6-11/h7-8H,2-5H2,1H3
InChIKey
RBJRMTCRJZVWGG-UHFFFAOYSA-N
Compound name
methyl 4-isocyanatocyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

183.08954 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.09682 137.9
[M+Na]+ 206.07876 143.3
[M-H]- 182.08226 142.2
[M+NH4]+ 201.12336 158.0
[M+K]+ 222.05270 143.2
[M+H-H2O]+ 166.08680 131.8
[M+HCOO]- 228.08774 160.9
[M+CH3COO]- 242.10339 184.0
[M+Na-2H]- 204.06421 142.1
[M]+ 183.08899 136.5
[M]- 183.09009 136.5
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