CID 395939

Nsc701057

Structural Information

Molecular Formula
C17H15NO7
SMILES
COC1=C(C=C(C(=C1)CC(=O)O)C(=O)C2=CC(=CC=C2)[N+](=O)[O-])OC
InChI
InChI=1S/C17H15NO7/c1-24-14-7-11(8-16(19)20)13(9-15(14)25-2)17(21)10-4-3-5-12(6-10)18(22)23/h3-7,9H,8H2,1-2H3,(H,19,20)
InChIKey
SDRSHRCLTAZDPW-UHFFFAOYSA-N
Compound name
2-[4,5-dimethoxy-2-(3-nitrobenzoyl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.08484 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.09212 175.2
[M+Na]+ 368.07406 181.0
[M-H]- 344.07756 181.0
[M+NH4]+ 363.11866 186.4
[M+K]+ 384.04800 175.2
[M+H-H2O]+ 328.08210 171.5
[M+HCOO]- 390.08304 197.2
[M+CH3COO]- 404.09869 204.8
[M+Na-2H]- 366.05951 177.9
[M]+ 345.08429 178.0
[M]- 345.08539 178.0
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

No patent data available for this compound.