CID 510621

4-[3-[(2-chloro-6-cyano-phenyl)methoxy]phenyl]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C18H12ClNO5
SMILES
C1=CC(=CC(=C1)OCC2=C(C=CC=C2Cl)C#N)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C18H12ClNO5/c19-15-6-2-4-12(9-20)14(15)10-25-13-5-1-3-11(7-13)16(21)8-17(22)18(23)24/h1-7H,8,10H2,(H,23,24)
InChIKey
WFYLRFDIFXGIDL-UHFFFAOYSA-N
Compound name
4-[3-[(2-chloro-6-cyanophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

357.0404 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.04768 181.8
[M+Na]+ 380.02962 191.7
[M-H]- 356.03312 186.1
[M+NH4]+ 375.07422 192.9
[M+K]+ 396.00356 185.5
[M+H-H2O]+ 340.03766 168.7
[M+HCOO]- 402.03860 194.5
[M+CH3COO]- 416.05425 219.6
[M+Na-2H]- 378.01507 180.9
[M]+ 357.03985 181.2
[M]- 357.04095 181.2
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