CID 71756776

Methyl 6-cyano-2-oxaspiro[3.3]heptane-6-carboxylate

Structural Information

Molecular Formula
C9H11NO3
SMILES
COC(=O)C1(CC2(C1)COC2)C#N
InChI
InChI=1S/C9H11NO3/c1-12-7(11)9(4-10)2-8(3-9)5-13-6-8/h2-3,5-6H2,1H3
InChIKey
MINVJBSZZWVFIH-UHFFFAOYSA-N
Compound name
methyl 6-cyano-2-oxaspiro[3.3]heptane-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

181.0739 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.08118 122.6
[M+Na]+ 204.06312 128.9
[M-H]- 180.06662 128.6
[M+NH4]+ 199.10772 131.1
[M+K]+ 220.03706 135.5
[M+H-H2O]+ 164.07116 106.2
[M+HCOO]- 226.07210 137.5
[M+CH3COO]- 240.08775 201.8
[M+Na-2H]- 202.04857 130.3
[M]+ 181.07335 134.3
[M]- 181.07445 134.3
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