CID 510763

4-[3-[(4,5-dichlorocyclohexa-1,3-dien-1-yl)methoxy]phenyl]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C17H14Cl2O5
SMILES
C1C(C(=CC=C1COC2=CC=CC(=C2)C(=O)CC(=O)C(=O)O)Cl)Cl
InChI
InChI=1S/C17H14Cl2O5/c18-13-5-4-10(6-14(13)19)9-24-12-3-1-2-11(7-12)15(20)8-16(21)17(22)23/h1-5,7,14H,6,8-9H2,(H,22,23)
InChIKey
KTHOGFNWGRRCFX-UHFFFAOYSA-N
Compound name
4-[3-[(4,5-dichlorocyclohexa-1,3-dien-1-yl)methoxy]phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.02182 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.02910 174.6
[M+Na]+ 391.01104 182.1
[M-H]- 367.01454 179.5
[M+NH4]+ 386.05564 187.4
[M+K]+ 406.98498 176.8
[M+H-H2O]+ 351.01908 169.2
[M+HCOO]- 413.02002 184.5
[M+CH3COO]- 427.03567 210.9
[M+Na-2H]- 388.99649 173.6
[M]+ 368.02127 179.9
[M]- 368.02237 179.9
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.