CID 11790325

4535-96-0

Structural Information

Molecular Formula
C13H16O2
SMILES
COC(=O)C1(CCCC1)C2=CC=CC=C2
InChI
InChI=1S/C13H16O2/c1-15-12(14)13(9-5-6-10-13)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3
InChIKey
GIBVXUDPIGVGMR-UHFFFAOYSA-N
Compound name
methyl 1-phenylcyclopentane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

75
Patents

204.11504 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.12232 147.1
[M+Na]+ 227.10426 153.1
[M-H]- 203.10776 153.5
[M+NH4]+ 222.14886 169.4
[M+K]+ 243.07820 151.1
[M+H-H2O]+ 187.11230 141.1
[M+HCOO]- 249.11324 169.4
[M+CH3COO]- 263.12889 182.6
[M+Na-2H]- 225.08971 151.0
[M]+ 204.11449 145.5
[M]- 204.11559 145.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe