CID 4176526

3-(3,4-dimethoxy-6-nitrobenzoyl)propionic acid

Structural Information

Molecular Formula
C12H13NO7
SMILES
COC1=C(C=C(C(=C1)C(=O)CCC(=O)O)[N+](=O)[O-])OC
InChI
InChI=1S/C12H13NO7/c1-19-10-5-7(9(14)3-4-12(15)16)8(13(17)18)6-11(10)20-2/h5-6H,3-4H2,1-2H3,(H,15,16)
InChIKey
AOWBIDDDHVSFPH-UHFFFAOYSA-N
Compound name
4-(4,5-dimethoxy-2-nitrophenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

283.0692 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.07648 157.8
[M+Na]+ 306.05842 164.3
[M-H]- 282.06192 160.5
[M+NH4]+ 301.10302 172.0
[M+K]+ 322.03236 159.7
[M+H-H2O]+ 266.06646 155.9
[M+HCOO]- 328.06740 180.4
[M+CH3COO]- 342.08305 192.5
[M+Na-2H]- 304.04387 161.2
[M]+ 283.06865 161.2
[M]- 283.06975 161.2
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