CID 68941

Hexacyprone

Structural Information

Molecular Formula
C16H20O3
SMILES
C1CCC(C(=O)C1)(CCC(=O)O)CC2=CC=CC=C2
InChI
InChI=1S/C16H20O3/c17-14-8-4-5-10-16(14,11-9-15(18)19)12-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2,(H,18,19)
InChIKey
QQWBGHWKTDIMCX-UHFFFAOYSA-N
Compound name
3-(1-benzyl-2-oxocyclohexyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

260.14124 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.14852 162.5
[M+Na]+ 283.13046 173.5
[M+NH4]+ 278.17506 171.3
[M+K]+ 299.10440 164.9
[M-H]- 259.13396 165.3
[M+Na-2H]- 281.11591 169.8
[M]+ 260.14069 164.8
[M]- 260.14179 164.8
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

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