CID 13612771

Methyl 4-(2-bromoacetyl)benzoate

Structural Information

Molecular Formula
C10H9BrO3
SMILES
COC(=O)C1=CC=C(C=C1)C(=O)CBr
InChI
InChI=1S/C10H9BrO3/c1-14-10(13)8-4-2-7(3-5-8)9(12)6-11/h2-5H,6H2,1H3
InChIKey
CHEPDPSMYKFNAN-UHFFFAOYSA-N
Compound name
methyl 4-(2-bromoacetyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

475
Patents

255.97351 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.98079 145.6
[M+Na]+ 278.96273 156.5
[M-H]- 254.96623 151.9
[M+NH4]+ 274.00733 166.1
[M+K]+ 294.93667 146.5
[M+H-H2O]+ 238.97077 145.5
[M+HCOO]- 300.97171 166.3
[M+CH3COO]- 314.98736 190.8
[M+Na-2H]- 276.94818 151.1
[M]+ 255.97296 166.2
[M]- 255.97406 166.2
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