CID 75079051

3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one

Structural Information

Molecular Formula
C15H24O2
SMILES
CC1CCCC2C1(C=C(C(=O)C2)C(C)(C)O)C
InChI
InChI=1S/C15H24O2/c1-10-6-5-7-11-8-13(16)12(14(2,3)17)9-15(10,11)4/h9-11,17H,5-8H2,1-4H3
InChIKey
LYFRYUAWUBLCKH-UHFFFAOYSA-N
Compound name
3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

236.17763 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.18491 155.8
[M+Na]+ 259.16685 162.0
[M-H]- 235.17035 158.4
[M+NH4]+ 254.21145 176.5
[M+K]+ 275.14079 159.1
[M+H-H2O]+ 219.17489 151.4
[M+HCOO]- 281.17583 169.9
[M+CH3COO]- 295.19148 192.3
[M+Na-2H]- 257.15230 159.7
[M]+ 236.17708 152.3
[M]- 236.17818 152.3
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