CID 2849953

7221-23-0

Structural Information

Molecular Formula
C13H9N3O6
SMILES
C1=CC(=CC=C1C(=O)O)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H9N3O6/c17-13(18)8-1-3-9(4-2-8)14-11-6-5-10(15(19)20)7-12(11)16(21)22/h1-7,14H,(H,17,18)
InChIKey
AMTKOZFKVDWUHB-UHFFFAOYSA-N
Compound name
4-(2,4-dinitroanilino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.04913 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.05641 166.2
[M+Na]+ 326.03835 178.9
[M+NH4]+ 321.08295 171.8
[M+K]+ 342.01229 179.3
[M-H]- 302.04185 171.4
[M+Na-2H]- 324.02380 172.2
[M]+ 303.04858 169.0
[M]- 303.04968 169.0
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.