CID 22211995

Schembl17504407

Structural Information

Molecular Formula
C15H26O
SMILES
CC(C)C1=C[C@@H]2[C@](CCC[C@]2(C)O)(CC1)C
InChI
InChI=1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h10-11,13,16H,5-9H2,1-4H3/t13-,14-,15+/m1/s1
InChIKey
PBGYWCDUYHJYFV-KFWWJZLASA-N
Compound name
(1S,4aR,8aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

222.19836 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.20564 154.5
[M+Na]+ 245.18758 159.9
[M-H]- 221.19108 156.9
[M+NH4]+ 240.23218 177.4
[M+K]+ 261.16152 157.1
[M+H-H2O]+ 205.19562 149.9
[M+HCOO]- 267.19656 168.8
[M+CH3COO]- 281.21221 190.1
[M+Na-2H]- 243.17303 157.8
[M]+ 222.19781 149.9
[M]- 222.19891 149.9
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