CID 10654917

Schembl30058828

Structural Information

Molecular Formula
C12H18O
SMILES
C[C@@]1(CC[C@@H]2[C@@H]1C=CCCC2=C)O
InChI
InChI=1S/C12H18O/c1-9-5-3-4-6-11-10(9)7-8-12(11,2)13/h4,6,10-11,13H,1,3,5,7-8H2,2H3/t10-,11-,12-/m0/s1
InChIKey
FIZZAWTVIDYQPI-SRVKXCTJSA-N
Compound name
(1S,3aR,8aS)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

178.13577 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.14305 138.4
[M+Na]+ 201.12499 143.8
[M-H]- 177.12849 142.5
[M+NH4]+ 196.16959 161.2
[M+K]+ 217.09893 143.0
[M+H-H2O]+ 161.13303 134.9
[M+HCOO]- 223.13397 156.4
[M+CH3COO]- 237.14962 181.1
[M+Na-2H]- 199.11044 141.7
[M]+ 178.13522 131.4
[M]- 178.13632 131.4
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