CID 504698

Bdbm50137862

Structural Information

Molecular Formula
C18H12BrNO5
SMILES
C1=CC(=CC(=C1)OCC2=C(C=CC(=C2)Br)C#N)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C18H12BrNO5/c19-14-5-4-12(9-20)13(6-14)10-25-15-3-1-2-11(7-15)16(21)8-17(22)18(23)24/h1-7H,8,10H2,(H,23,24)
InChIKey
NSWHZSKSOBTQQQ-UHFFFAOYSA-N
Compound name
4-[3-[(5-bromo-2-cyanophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

400.9899 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.99718 183.2
[M+Na]+ 423.97912 194.3
[M-H]- 399.98262 188.2
[M+NH4]+ 419.02372 195.0
[M+K]+ 439.95306 181.9
[M+H-H2O]+ 383.98716 174.4
[M+HCOO]- 445.98810 199.5
[M+CH3COO]- 460.00375 223.4
[M+Na-2H]- 421.96457 183.5
[M]+ 400.98935 196.8
[M]- 400.99045 196.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe