CID 11987846

(9as)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahydro-3h-fluoren-3-one

Structural Information

Molecular Formula
C17H19BrO2
SMILES
CCCC[C@@]12CCC(=O)C(=C1C3=C(C2)C=C(C=C3)O)Br
InChI
InChI=1S/C17H19BrO2/c1-2-3-7-17-8-6-14(20)16(18)15(17)13-5-4-12(19)9-11(13)10-17/h4-5,9,19H,2-3,6-8,10H2,1H3/t17-/m0/s1
InChIKey
FTEBGBCQCYMDPH-KRWDZBQOSA-N
Compound name
(9aS)-4-bromo-9a-butyl-7-hydroxy-2,9-dihydro-1H-fluoren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

334.05685 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.06413 174.5
[M+Na]+ 357.04607 186.2
[M-H]- 333.04957 181.1
[M+NH4]+ 352.09067 197.5
[M+K]+ 373.02001 173.2
[M+H-H2O]+ 317.05411 175.3
[M+HCOO]- 379.05505 190.6
[M+CH3COO]- 393.07070 204.8
[M+Na-2H]- 355.03152 178.4
[M]+ 334.05630 193.3
[M]- 334.05740 193.3
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