CID 372306

Nsc647365

Structural Information

Molecular Formula
C18H16O8
SMILES
COC1=C(C(=C(C(=C1)C(=O)O)C2=CC3=C(C=C2C=O)OCO3)OC)OC
InChI
InChI=1S/C18H16O8/c1-22-14-6-11(18(20)21)15(17(24-3)16(14)23-2)10-5-13-12(25-8-26-13)4-9(10)7-19/h4-7H,8H2,1-3H3,(H,20,21)
InChIKey
OQSXWPNAXDUXCF-UHFFFAOYSA-N
Compound name
2-(6-formyl-1,3-benzodioxol-5-yl)-3,4,5-trimethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.0845 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.09178 177.6
[M+Na]+ 383.07372 187.0
[M-H]- 359.07722 186.5
[M+NH4]+ 378.11832 190.1
[M+K]+ 399.04766 187.7
[M+H-H2O]+ 343.08176 171.1
[M+HCOO]- 405.08270 197.1
[M+CH3COO]- 419.09835 214.0
[M+Na-2H]- 381.05917 179.8
[M]+ 360.08395 187.6
[M]- 360.08505 187.6
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.