CID 122345

108381-22-2

Structural Information

Molecular Formula
C18H16N4O2
SMILES
CC1CC(=O)NN=C1C2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)O
InChI
InChI=1S/C18H16N4O2/c1-10-8-16(24)21-22-17(10)12-4-7-14-15(9-12)20-18(19-14)11-2-5-13(23)6-3-11/h2-7,9-10,23H,8H2,1H3,(H,19,20)(H,21,24)
InChIKey
QOAXSEARPHDXFC-UHFFFAOYSA-N
Compound name
3-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

28
References

162
Patents

320.12732 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.13460 176.9
[M+Na]+ 343.11654 186.6
[M-H]- 319.12004 179.5
[M+NH4]+ 338.16114 186.4
[M+K]+ 359.09048 177.9
[M+H-H2O]+ 303.12458 166.7
[M+HCOO]- 365.12552 190.8
[M+CH3COO]- 379.14117 185.9
[M+Na-2H]- 341.10199 179.2
[M]+ 320.12677 173.6
[M]- 320.12787 173.6
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