CID 61561391

Methyl 1-cyanocycloheptane-1-carboxylate

Structural Information

Molecular Formula
C10H15NO2
SMILES
COC(=O)C1(CCCCCC1)C#N
InChI
InChI=1S/C10H15NO2/c1-13-9(12)10(8-11)6-4-2-3-5-7-10/h2-7H2,1H3
InChIKey
KQQNOIWXHRYGCB-UHFFFAOYSA-N
Compound name
methyl 1-cyanocycloheptane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

181.11028 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.11756 137.3
[M+Na]+ 204.09950 144.8
[M+NH4]+ 199.14410 142.3
[M+K]+ 220.07344 137.1
[M-H]- 180.10300 131.5
[M+Na-2H]- 202.08495 140.7
[M]+ 181.10973 135.9
[M]- 181.11083 135.9
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

No patent data available for this compound.