CID 135446004

4-[3-(1h-benzimidazol-2-yl)-1h-indazol-6-yl]-2-methoxyphenol

Structural Information

Molecular Formula
C21H16N4O2
SMILES
COC1=C(C=CC(=C1)C2=CC3=C(C=C2)C(=NN3)C4=NC5=CC=CC=C5N4)O
InChI
InChI=1S/C21H16N4O2/c1-27-19-11-13(7-9-18(19)26)12-6-8-14-17(10-12)24-25-20(14)21-22-15-4-2-3-5-16(15)23-21/h2-11,26H,1H3,(H,22,23)(H,24,25)
InChIKey
GYPHGCGOSZJXOT-UHFFFAOYSA-N
Compound name
4-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-2-methoxyphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

29
Patents

356.12732 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.13460 182.4
[M+Na]+ 379.11654 194.3
[M-H]- 355.12004 187.6
[M+NH4]+ 374.16114 193.5
[M+K]+ 395.09048 185.4
[M+H-H2O]+ 339.12458 172.8
[M+HCOO]- 401.12552 199.9
[M+CH3COO]- 415.14117 192.6
[M+Na-2H]- 377.10199 185.8
[M]+ 356.12677 184.8
[M]- 356.12787 184.8
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