CID 53814882

2-(1-adamantyl)-5-bromoanisole

Structural Information

Molecular Formula
C17H21BrO
SMILES
COC1=C(C=CC(=C1)Br)C23CC4CC(C2)CC(C4)C3
InChI
InChI=1S/C17H21BrO/c1-19-16-7-14(18)2-3-15(16)17-8-11-4-12(9-17)6-13(5-11)10-17/h2-3,7,11-13H,4-6,8-10H2,1H3
InChIKey
FRPWQGROGLXUPZ-UHFFFAOYSA-N
Compound name
1-(4-bromo-2-methoxyphenyl)adamantane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

320.07758 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.08486 171.7
[M+Na]+ 343.06680 177.3
[M-H]- 319.07030 173.0
[M+NH4]+ 338.11140 196.0
[M+K]+ 359.04074 166.7
[M+H-H2O]+ 303.07484 170.1
[M+HCOO]- 365.07578 177.4
[M+CH3COO]- 379.09143 181.4
[M+Na-2H]- 341.05225 181.0
[M]+ 320.07703 189.6
[M]- 320.07813 189.6
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