CID 58672004

Methylbicyclo[4.1.0]heptane-3-carboxylate

Structural Information

Molecular Formula
C9H14O2
SMILES
COC(=O)C1CCC2CC2C1
InChI
InChI=1S/C9H14O2/c1-11-9(10)7-3-2-6-4-8(6)5-7/h6-8H,2-5H2,1H3
InChIKey
JVULLTWHNXNGSK-UHFFFAOYSA-N
Compound name
methyl bicyclo[4.1.0]heptane-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

154.09938 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.10666 133.9
[M+Na]+ 177.08860 142.3
[M-H]- 153.09210 139.0
[M+NH4]+ 172.13320 151.3
[M+K]+ 193.06254 140.5
[M+H-H2O]+ 137.09664 128.3
[M+HCOO]- 199.09758 153.7
[M+CH3COO]- 213.11323 180.4
[M+Na-2H]- 175.07405 139.3
[M]+ 154.09883 135.3
[M]- 154.09993 135.3
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