CID 276204

Lepachol acetate

Structural Information

Molecular Formula
C16H16O2
SMILES
CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)C
InChI
InChI=1S/C16H16O2/c1-10(2)8-9-12-11(3)15(17)13-6-4-5-7-14(13)16(12)18/h4-8H,9H2,1-3H3
InChIKey
ABSPRNADVQNDOU-UHFFFAOYSA-N
Compound name
2-methyl-3-(3-methylbut-2-enyl)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

12160
Patents

240.11504 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.122316 152.2
[M+Na]+ 263.104258 161.3
[M-H]- 239.107764 157.1
[M+NH4]+ 258.148863 171.6
[M+K]+ 279.078198 157.1
[M+H-H2O]+ 223.112300 146.3
[M+HCOO]- 285.113241 172.9
[M+CH3COO]- 299.128891 196.6
[M+Na-2H]- 261.089706 155.1
[M]+ 240.11449142 153.6
[M]- 240.11558858 153.6
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