CID 493163

Zhu-x-4

Structural Information

Molecular Formula
C20H14O6
SMILES
CC1=C(C=C2C=CC3=C(C2=C1C4=CC5=C(C=C4)OCO5)OCO3)C(=O)O
InChI
InChI=1S/C20H14O6/c1-10-13(20(21)22)6-11-3-5-15-19(26-9-24-15)18(11)17(10)12-2-4-14-16(7-12)25-8-23-14/h2-7H,8-9H2,1H3,(H,21,22)
InChIKey
WACKPJKFHYFSKT-UHFFFAOYSA-N
Compound name
9-(1,3-benzodioxol-5-yl)-8-methylbenzo[g][1,3]benzodioxole-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

350.07904 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.08632 176.7
[M+Na]+ 373.06826 186.4
[M-H]- 349.07176 188.4
[M+NH4]+ 368.11286 190.3
[M+K]+ 389.04220 186.8
[M+H-H2O]+ 333.07630 172.6
[M+HCOO]- 395.07724 191.6
[M+CH3COO]- 409.09289 189.0
[M+Na-2H]- 371.05371 179.9
[M]+ 350.07849 182.9
[M]- 350.07959 182.9
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