CID 87647

18448-47-0

Structural Information

Molecular Formula
C8H12O2
SMILES
COC(=O)C1=CCCCC1
InChI
InChI=1S/C8H12O2/c1-10-8(9)7-5-3-2-4-6-7/h5H,2-4,6H2,1H3
InChIKey
KXPWRCPEMHIZGU-UHFFFAOYSA-N
Compound name
methyl cyclohexene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

347
Patents

140.08372 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.09100 128.5
[M+Na]+ 163.07294 134.3
[M-H]- 139.07644 131.7
[M+NH4]+ 158.11754 149.9
[M+K]+ 179.04688 134.1
[M+H-H2O]+ 123.08098 123.1
[M+HCOO]- 185.08192 150.2
[M+CH3COO]- 199.09757 172.3
[M+Na-2H]- 161.05839 134.1
[M]+ 140.08317 126.7
[M]- 140.08427 126.7
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.