CID 15152933

Rac-(2ar,8ar)-1h,2h,2ah,3h,8h,8ah-cyclobuta[b]naphthalen-3-one

Structural Information

Molecular Formula
C12H12O
SMILES
C1C[C@@H]2[C@H]1CC3=CC=CC=C3C2=O
InChI
InChI=1S/C12H12O/c13-12-10-4-2-1-3-8(10)7-9-5-6-11(9)12/h1-4,9,11H,5-7H2/t9-,11-/m1/s1
InChIKey
ZBBXTKGZMVVVBI-MWLCHTKSSA-N
Compound name
(2aR,8aR)-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]naphthalen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

172.08882 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.09610 128.6
[M+Na]+ 195.07804 136.1
[M-H]- 171.08154 134.0
[M+NH4]+ 190.12264 145.0
[M+K]+ 211.05198 135.9
[M+H-H2O]+ 155.08608 118.5
[M+HCOO]- 217.08702 148.0
[M+CH3COO]- 231.10267 185.2
[M+Na-2H]- 193.06349 136.8
[M]+ 172.08827 135.6
[M]- 172.08937 135.6
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.