CID 5271906

3-[2-amino-4-(3-nitrophenyl)imidazol-1-yl]-4-(carboxyamino)benzoic acid

Structural Information

Molecular Formula
C17H13N5O6
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C2=CN(C(=N2)N)C3=C(C=CC(=C3)C(=O)O)NC(=O)O
InChI
InChI=1S/C17H13N5O6/c18-16-19-13(9-2-1-3-11(6-9)22(27)28)8-21(16)14-7-10(15(23)24)4-5-12(14)20-17(25)26/h1-8,20H,(H2,18,19)(H,23,24)(H,25,26)
InChIKey
UOFCSHMVGGEYKM-UHFFFAOYSA-N
Compound name
3-[2-amino-4-(3-nitrophenyl)imidazol-1-yl]-4-(carboxyamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.08658 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.09386 180.6
[M+Na]+ 406.07580 185.2
[M-H]- 382.07930 186.3
[M+NH4]+ 401.12040 187.4
[M+K]+ 422.04974 177.4
[M+H-H2O]+ 366.08384 175.2
[M+HCOO]- 428.08478 201.7
[M+CH3COO]- 442.10043 212.3
[M+Na-2H]- 404.06125 184.0
[M]+ 383.08603 177.0
[M]- 383.08713 177.0
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.