CID 656688

3-monobromobisphenol a

Structural Information

Molecular Formula
C15H15BrO2
SMILES
CC(C)(C1=CC=C(C=C1)O)C2=CC(=C(C=C2)O)Br
InChI
InChI=1S/C15H15BrO2/c1-15(2,10-3-6-12(17)7-4-10)11-5-8-14(18)13(16)9-11/h3-9,17-18H,1-2H3
InChIKey
VENULINRALIKKV-UHFFFAOYSA-N
Compound name
2-bromo-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

123
Patents

306.02554 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.03282 163.6
[M+Na]+ 329.01476 174.5
[M-H]- 305.01826 170.7
[M+NH4]+ 324.05936 181.3
[M+K]+ 344.98870 162.1
[M+H-H2O]+ 289.02280 163.5
[M+HCOO]- 351.02374 181.0
[M+CH3COO]- 365.03939 197.4
[M+Na-2H]- 327.00021 169.4
[M]+ 306.02499 181.4
[M]- 306.02609 181.4
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