CID 156388

Ws-5995 b

Structural Information

Molecular Formula
C19H14O6
SMILES
CC1=CC(=C(C(=C1)OC)C2=CC(=O)C3=C(C2=O)C=CC=C3O)C(=O)O
InChI
InChI=1S/C19H14O6/c1-9-6-12(19(23)24)16(15(7-9)25-2)11-8-14(21)17-10(18(11)22)4-3-5-13(17)20/h3-8,20H,1-2H3,(H,23,24)
InChIKey
SFCJKMQKLHNLCX-UHFFFAOYSA-N
Compound name
2-(5-hydroxy-1,4-dioxonaphthalen-2-yl)-3-methoxy-5-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

338.07904 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.08632 173.1
[M+Na]+ 361.06826 182.9
[M-H]- 337.07176 179.3
[M+NH4]+ 356.11286 186.7
[M+K]+ 377.04220 179.2
[M+H-H2O]+ 321.07630 165.7
[M+HCOO]- 383.07724 191.5
[M+CH3COO]- 397.09289 210.6
[M+Na-2H]- 359.05371 174.2
[M]+ 338.07849 176.3
[M]- 338.07959 176.3
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