CID 510693

4-[5-bromo-2-(3-cyanopropoxy)phenyl]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C14H12BrNO5
SMILES
C1=CC(=C(C=C1Br)C(=O)CC(=O)C(=O)O)OCCCC#N
InChI
InChI=1S/C14H12BrNO5/c15-9-3-4-13(21-6-2-1-5-16)10(7-9)11(17)8-12(18)14(19)20/h3-4,7H,1-2,6,8H2,(H,19,20)
InChIKey
AZWGJZPDEPEATL-UHFFFAOYSA-N
Compound name
4-[5-bromo-2-(3-cyanopropoxy)phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.9899 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.99718 166.9
[M+Na]+ 375.97912 177.9
[M-H]- 351.98262 169.7
[M+NH4]+ 371.02372 180.8
[M+K]+ 391.95306 166.7
[M+H-H2O]+ 335.98716 158.9
[M+HCOO]- 397.98810 183.5
[M+CH3COO]- 412.00375 215.8
[M+Na-2H]- 373.96457 168.1
[M]+ 352.98935 181.4
[M]- 352.99045 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

No patent data available for this compound.