CID 479931

Elatol

Structural Information

Molecular Formula
C15H22BrClO
SMILES
CC1=C(C[C@]2(CC1)C(=C)C[C@@H]([C@@H](C2(C)C)Br)O)Cl
InChI
InChI=1S/C15H22BrClO/c1-9-5-6-15(8-11(9)17)10(2)7-12(18)13(16)14(15,3)4/h12-13,18H,2,5-8H2,1,3-4H3/t12-,13-,15+/m0/s1
InChIKey
HZKGRCIKQBHSNA-KCQAQPDRSA-N
Compound name
(3S,4R,6R)-4-bromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-en-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

42
Patents

332.05426 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.06154 164.4
[M+Na]+ 355.04348 176.4
[M-H]- 331.04698 171.4
[M+NH4]+ 350.08808 187.3
[M+K]+ 371.01742 162.4
[M+H-H2O]+ 315.05152 167.2
[M+HCOO]- 377.05246 173.8
[M+CH3COO]- 391.06811 203.6
[M+Na-2H]- 353.02893 167.1
[M]+ 332.05371 180.0
[M]- 332.05481 180.0
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