CID 510629

Bdbm50137856

Structural Information

Molecular Formula
C18H13NO5
SMILES
C1=CC=C(C(=C1)COC2=CC=CC(=C2)C(=O)CC(=O)C(=O)O)C#N
InChI
InChI=1S/C18H13NO5/c19-10-13-4-1-2-5-14(13)11-24-15-7-3-6-12(8-15)16(20)9-17(21)18(22)23/h1-8H,9,11H2,(H,22,23)
InChIKey
TYXIHPKYAVBEHE-UHFFFAOYSA-N
Compound name
4-[3-[(2-cyanophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

323.07938 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.08666 178.3
[M+Na]+ 346.06860 186.4
[M-H]- 322.07210 182.2
[M+NH4]+ 341.11320 189.4
[M+K]+ 362.04254 181.8
[M+H-H2O]+ 306.07664 163.9
[M+HCOO]- 368.07758 194.8
[M+CH3COO]- 382.09323 215.3
[M+Na-2H]- 344.05405 178.1
[M]+ 323.07883 175.1
[M]- 323.07993 175.1
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