CID 293006

2-[4-(bromomethyl)benzoyl]benzoic acid

Structural Information

Molecular Formula
C15H11BrO3
SMILES
C1=CC=C(C(=C1)C(=O)C2=CC=C(C=C2)CBr)C(=O)O
InChI
InChI=1S/C15H11BrO3/c16-9-10-5-7-11(8-6-10)14(17)12-3-1-2-4-13(12)15(18)19/h1-8H,9H2,(H,18,19)
InChIKey
IWPVPNYANNAZSI-UHFFFAOYSA-N
Compound name
2-[4-(bromomethyl)benzoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

317.98917 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.99645 162.9
[M+Na]+ 340.97839 172.8
[M-H]- 316.98189 170.7
[M+NH4]+ 336.02299 179.9
[M+K]+ 356.95233 161.1
[M+H-H2O]+ 300.98643 161.9
[M+HCOO]- 362.98737 181.8
[M+CH3COO]- 377.00302 200.2
[M+Na-2H]- 338.96384 166.9
[M]+ 317.98862 181.4
[M]- 317.98972 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

No literature data available for this compound.

Patent stripe

patents stripe