CID 395938

Nsc701056

Structural Information

Molecular Formula
C16H13NO7
SMILES
COC1=C(C=C(C(=C1)C(=O)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)O)OC
InChI
InChI=1S/C16H13NO7/c1-23-13-7-11(12(16(19)20)8-14(13)24-2)15(18)9-3-5-10(6-4-9)17(21)22/h3-8H,1-2H3,(H,19,20)
InChIKey
BWTDEEDMEIAMDG-UHFFFAOYSA-N
Compound name
4,5-dimethoxy-2-(4-nitrobenzoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.0692 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.076476 170.4
[M+Na]+ 354.058418 176.6
[M-H]- 330.061924 176.3
[M+NH4]+ 349.103023 182.2
[M+K]+ 370.032358 171.0
[M+H-H2O]+ 314.066460 166.9
[M+HCOO]- 376.067401 192.7
[M+CH3COO]- 390.083051 201.8
[M+Na-2H]- 352.043866 173.6
[M]+ 331.06865142 172.9
[M]- 331.06974858 172.9
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

No patent data available for this compound.