CID 521460

4-dimethylamino-3,5-dinitrobenzoic acid

Structural Information

Molecular Formula
C9H9N3O6
SMILES
CN(C)C1=C(C=C(C=C1[N+](=O)[O-])C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C9H9N3O6/c1-10(2)8-6(11(15)16)3-5(9(13)14)4-7(8)12(17)18/h3-4H,1-2H3,(H,13,14)
InChIKey
HPESPZDCCQMDOO-UHFFFAOYSA-N
Compound name
4-(dimethylamino)-3,5-dinitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

255.04913 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.05641 159.0
[M+Na]+ 278.03835 165.6
[M+NH4]+ 273.08295 168.0
[M+K]+ 294.01229 175.0
[M-H]- 254.04185 154.9
[M+Na-2H]- 276.02380 157.6
[M]+ 255.04858 161.0
[M]- 255.04968 161.0
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

patents stripe