CID 510631

Benzenebutanoic acid, 5-chloro-2-(3-cyanopropoxy)-a,g-dioxo-

Structural Information

Molecular Formula
C14H12ClNO5
SMILES
C1=CC(=C(C=C1Cl)C(=O)CC(=O)C(=O)O)OCCCC#N
InChI
InChI=1S/C14H12ClNO5/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
JAIHDYRWCQTRRM-UHFFFAOYSA-N
Compound name
4-[5-chloro-2-(3-cyanopropoxy)phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.0404 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.04768 165.7
[M+Na]+ 332.02962 175.1
[M-H]- 308.03312 167.7
[M+NH4]+ 327.07422 179.0
[M+K]+ 348.00356 170.9
[M+H-H2O]+ 292.03766 154.0
[M+HCOO]- 354.03860 178.7
[M+CH3COO]- 368.05425 211.5
[M+Na-2H]- 330.01507 165.7
[M]+ 309.03985 166.0
[M]- 309.04095 166.0
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.