CID 5271909

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

Structural Information

Molecular Formula
C19H14N4O5
SMILES
C1=CC=C2C(=C1)C(=CO2)C3=CN(C(=N3)N)C4=C(C=CC(=C4)C(=O)O)NC(=O)O
InChI
InChI=1S/C19H14N4O5/c20-18-21-14(12-9-28-16-4-2-1-3-11(12)16)8-23(18)15-7-10(17(24)25)5-6-13(15)22-19(26)27/h1-9,22H,(H2,20,21)(H,24,25)(H,26,27)
InChIKey
MOZMWVXNZISAOY-UHFFFAOYSA-N
Compound name
3-[2-amino-4-(1-benzofuran-3-yl)imidazol-1-yl]-4-(carboxyamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.0964 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.10368 183.6
[M+Na]+ 401.08562 192.0
[M-H]- 377.08912 191.9
[M+NH4]+ 396.13022 193.6
[M+K]+ 417.05956 188.7
[M+H-H2O]+ 361.09366 175.4
[M+HCOO]- 423.09460 204.5
[M+CH3COO]- 437.11025 194.0
[M+Na-2H]- 399.07107 184.7
[M]+ 378.09585 186.0
[M]- 378.09695 186.0
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.