CID 197836

5982-23-0

Structural Information

Molecular Formula
C17H12O4
SMILES
C1=CC=C2C(=C1)C=C(OC2=O)CC3=CC=CC=C3C(=O)O
InChI
InChI=1S/C17H12O4/c18-16(19)14-7-3-1-5-11(14)9-13-10-12-6-2-4-8-15(12)17(20)21-13/h1-8,10H,9H2,(H,18,19)
InChIKey
GCFOLLWPQAGLCM-UHFFFAOYSA-N
Compound name
2-[(1-oxoisochromen-3-yl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

280.07355 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.08083 160.3
[M+Na]+ 303.06277 169.4
[M-H]- 279.06627 168.0
[M+NH4]+ 298.10737 175.1
[M+K]+ 319.03671 166.2
[M+H-H2O]+ 263.07081 152.5
[M+HCOO]- 325.07175 181.2
[M+CH3COO]- 339.08740 197.7
[M+Na-2H]- 301.04822 166.9
[M]+ 280.07300 162.8
[M]- 280.07410 162.8
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

patents stripe