CID 41258

2,3,4a,5,8,8a-hexahydro-(1,4)naphthoquinone

Structural Information

Molecular Formula
C10H12O2
SMILES
C1CC(=O)C2CC=CCC2C1=O
InChI
InChI=1S/C10H12O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-2,7-8H,3-6H2
InChIKey
NMUVKWGLYGWFCC-UHFFFAOYSA-N
Compound name
2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

164.08372 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.09100 131.7
[M+Na]+ 187.07294 138.4
[M-H]- 163.07644 135.7
[M+NH4]+ 182.11754 153.4
[M+K]+ 203.04688 136.2
[M+H-H2O]+ 147.08098 126.4
[M+HCOO]- 209.08192 150.9
[M+CH3COO]- 223.09757 177.8
[M+Na-2H]- 185.05839 137.4
[M]+ 164.08317 127.3
[M]- 164.08427 127.3
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