CID 510789

Bdbm50174471

Structural Information

Molecular Formula
C18H12ClNO6
SMILES
C1=CC(=C(C(=C1)Cl)COC2=CC(=CC(=C2)O)C(=O)CC(=O)C(=O)O)C#N
InChI
InChI=1S/C18H12ClNO6/c19-15-3-1-2-10(8-20)14(15)9-26-13-5-11(4-12(21)6-13)16(22)7-17(23)18(24)25/h1-6,21H,7,9H2,(H,24,25)
InChIKey
NYAVXGRYGRTUAS-UHFFFAOYSA-N
Compound name
4-[3-[(2-chloro-6-cyanophenyl)methoxy]-5-hydroxyphenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

373.0353 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.04258 184.0
[M+Na]+ 396.02452 193.9
[M-H]- 372.02802 187.5
[M+NH4]+ 391.06912 194.1
[M+K]+ 411.99846 188.3
[M+H-H2O]+ 356.03256 171.3
[M+HCOO]- 418.03350 195.6
[M+CH3COO]- 432.04915 220.8
[M+Na-2H]- 394.00997 182.3
[M]+ 373.03475 183.5
[M]- 373.03585 183.5
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