CID 99997

Nsc305227

Structural Information

Molecular Formula
C15H19BrO
SMILES
CC1CCC2(C1(OC3=C2C=C(C(=C3)C)Br)C)C
InChI
InChI=1S/C15H19BrO/c1-9-7-13-11(8-12(9)16)14(3)6-5-10(2)15(14,4)17-13/h7-8,10H,5-6H2,1-4H3
InChIKey
AZMIIVUEOLBHBL-UHFFFAOYSA-N
Compound name
7-bromo-3,3a,6,8b-tetramethyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

170
Patents

294.06192 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.06920 164.0
[M+Na]+ 317.05114 178.3
[M-H]- 293.05464 173.5
[M+NH4]+ 312.09574 192.0
[M+K]+ 333.02508 167.6
[M+H-H2O]+ 277.05918 166.9
[M+HCOO]- 339.06012 182.0
[M+CH3COO]- 353.07577 179.7
[M+Na-2H]- 315.03659 168.9
[M]+ 294.06137 185.0
[M]- 294.06247 185.0
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