CID 214348

Deferasirox

Structural Information

Molecular Formula
C21H15N3O4
SMILES
C1=CC=C(C(=C1)C2=NN(C(=N2)C3=CC=CC=C3O)C4=CC=C(C=C4)C(=O)O)O
InChI
InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)
InChIKey
BOFQWVMAQOTZIW-UHFFFAOYSA-N
Compound name
4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1087
References

5180
Patents

373.10626 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.113536 186.4
[M+Na]+ 396.095478 194.6
[M-H]- 372.098984 192.8
[M+NH4]+ 391.140083 193.3
[M+K]+ 412.069418 187.8
[M+H-H2O]+ 356.103520 175.6
[M+HCOO]- 418.104461 202.9
[M+CH3COO]- 432.120111 195.3
[M+Na-2H]- 394.080926 186.9
[M]+ 373.10571142 185.6
[M]- 373.10680858 185.6
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