CID 21675016

(6r,9s,10s)-9-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-one

Structural Information

Molecular Formula
C15H22BrClO
SMILES
CC1=CC(=O)CC([C@]12CC[C@]([C@H](C2)Cl)(C)Br)(C)C
InChI
InChI=1S/C15H22BrClO/c1-10-7-11(18)8-13(2,3)15(10)6-5-14(4,16)12(17)9-15/h7,12H,5-6,8-9H2,1-4H3/t12-,14-,15-/m0/s1
InChIKey
AOCXQJSHHUIKPB-QEJZJMRPSA-N
Compound name
(6R,9S,10S)-9-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.05426 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.06154 160.2
[M+Na]+ 355.04348 172.8
[M-H]- 331.04698 168.7
[M+NH4]+ 350.08808 185.5
[M+K]+ 371.01742 160.0
[M+H-H2O]+ 315.05152 163.3
[M+HCOO]- 377.05246 171.3
[M+CH3COO]- 391.06811 204.7
[M+Na-2H]- 353.02893 165.4
[M]+ 332.05371 177.8
[M]- 332.05481 177.8
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.