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

31
Patents

183.08954 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.096816 137.9
[M+Na]+ 206.078758 143.3
[M-H]- 182.082264 142.2
[M+NH4]+ 201.123363 158.0
[M+K]+ 222.052698 143.2
[M+H-H2O]+ 166.086800 131.8
[M+HCOO]- 228.087741 160.9
[M+CH3COO]- 242.103391 184.0
[M+Na-2H]- 204.064206 142.1
[M]+ 183.08899142 136.5
[M]- 183.09008858 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