CID 510688

Schembl6946047

Structural Information

Molecular Formula
C17H13BrO4
SMILES
C1=CC(=CC(=C1)C(=O)CC(=O)C(=O)O)CC2=CC(=CC=C2)Br
InChI
InChI=1S/C17H13BrO4/c18-14-6-2-4-12(9-14)7-11-3-1-5-13(8-11)15(19)10-16(20)17(21)22/h1-6,8-9H,7,10H2,(H,21,22)
InChIKey
OQOJABXXVBVCRM-UHFFFAOYSA-N
Compound name
4-[3-[(3-bromophenyl)methyl]phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

359.99973 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.00701 173.1
[M+Na]+ 382.98895 181.9
[M-H]- 358.99245 180.6
[M+NH4]+ 378.03355 188.2
[M+K]+ 398.96289 170.4
[M+H-H2O]+ 342.99699 171.6
[M+HCOO]- 404.99793 190.7
[M+CH3COO]- 419.01358 207.9
[M+Na-2H]- 380.97440 175.0
[M]+ 359.99918 192.3
[M]- 360.00028 192.3
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