CID 13120163

Kit-302

Structural Information

Molecular Formula
C17H10O5
SMILES
C1=CC=C2C(=C1)C(=COC2=O)C(=O)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C17H10O5/c18-15(10-5-7-11(8-6-10)16(19)20)14-9-22-17(21)13-4-2-1-3-12(13)14/h1-9H,(H,19,20)
InChIKey
DBUCIYXZJLGTJN-UHFFFAOYSA-N
Compound name
4-(1-oxoisochromene-4-carbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.05283 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.06011 161.8
[M+Na]+ 317.04205 170.7
[M-H]- 293.04555 169.6
[M+NH4]+ 312.08665 175.7
[M+K]+ 333.01599 168.2
[M+H-H2O]+ 277.05009 154.0
[M+HCOO]- 339.05103 182.0
[M+CH3COO]- 353.06668 200.1
[M+Na-2H]- 315.02750 167.4
[M]+ 294.05228 164.5
[M]- 294.05338 164.5
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

No patent data available for this compound.