CID 351133

Nsc518963

Structural Information

Molecular Formula
C18H14O6
SMILES
C1=CC=C(C(=C1)C(=O)CCC(=O)C2=CC=CC=C2C(=O)O)C(=O)O
InChI
InChI=1S/C18H14O6/c19-15(11-5-1-3-7-13(11)17(21)22)9-10-16(20)12-6-2-4-8-14(12)18(23)24/h1-8H,9-10H2,(H,21,22)(H,23,24)
InChIKey
GUZPXZLBTCYMGJ-UHFFFAOYSA-N
Compound name
2-[4-(2-carboxyphenyl)-4-oxobutanoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

326.07904 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.08632 171.3
[M+Na]+ 349.06826 176.4
[M-H]- 325.07176 175.2
[M+NH4]+ 344.11286 182.8
[M+K]+ 365.04220 173.6
[M+H-H2O]+ 309.07630 163.6
[M+HCOO]- 371.07724 189.2
[M+CH3COO]- 385.09289 204.6
[M+Na-2H]- 347.05371 170.4
[M]+ 326.07849 172.2
[M]- 326.07959 172.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.