CID 11288719

2-bromo-1-(4-butoxyphenyl)ethan-1-one

Structural Information

Molecular Formula
C12H15BrO2
SMILES
CCCCOC1=CC=C(C=C1)C(=O)CBr
InChI
InChI=1S/C12H15BrO2/c1-2-3-8-15-11-6-4-10(5-7-11)12(14)9-13/h4-7H,2-3,8-9H2,1H3
InChIKey
MIODISVXSASJOK-UHFFFAOYSA-N
Compound name
2-bromo-1-(4-butoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

270.02554 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.03282 153.5
[M+Na]+ 293.01476 163.6
[M-H]- 269.01826 159.4
[M+NH4]+ 288.05936 173.6
[M+K]+ 308.98870 152.8
[M+H-H2O]+ 253.02280 153.1
[M+HCOO]- 315.02374 174.2
[M+CH3COO]- 329.03939 195.2
[M+Na-2H]- 291.00021 159.1
[M]+ 270.02499 174.8
[M]- 270.02609 174.8
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

patents stripe