CID 133379

80148-45-4

Structural Information

Molecular Formula
C20H13N3O6
SMILES
C1=CC(=C(C(=C1)O)NC(=O)C2=C(C=CC=N2)O)C3=NC4=C(C=CC=C4O3)C(=O)O
InChI
InChI=1S/C20H13N3O6/c24-12-6-1-4-10(15(12)22-18(26)17-13(25)7-3-9-21-17)19-23-16-11(20(27)28)5-2-8-14(16)29-19/h1-9,24-25H,(H,22,26)(H,27,28)
InChIKey
LJVDLJDWXVPUAB-UHFFFAOYSA-N
Compound name
2-[3-hydroxy-2-[(3-hydroxypyridine-2-carbonyl)amino]phenyl]-1,3-benzoxazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

391.08044 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.08772 187.2
[M+Na]+ 414.06966 195.7
[M-H]- 390.07316 194.0
[M+NH4]+ 409.11426 194.4
[M+K]+ 430.04360 192.0
[M+H-H2O]+ 374.07770 177.8
[M+HCOO]- 436.07864 204.9
[M+CH3COO]- 450.09429 196.7
[M+Na-2H]- 412.05511 190.3
[M]+ 391.07989 190.1
[M]- 391.08099 190.1
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