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]+ 332.07648 170.4
[M+Na]+ 354.05842 176.6
[M-H]- 330.06192 176.3
[M+NH4]+ 349.10302 182.2
[M+K]+ 370.03236 171.0
[M+H-H2O]+ 314.06646 166.9
[M+HCOO]- 376.06740 192.7
[M+CH3COO]- 390.08305 201.8
[M+Na-2H]- 352.04387 173.6
[M]+ 331.06865 172.9
[M]- 331.06975 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.