CID 71330

Irtemazole

Structural Information

Molecular Formula
C18H16N4
SMILES
CC1=NC2=C(N1)C=C(C=C2)C(C3=CC=CC=C3)N4C=CN=C4
InChI
InChI=1S/C18H16N4/c1-13-20-16-8-7-15(11-17(16)21-13)18(22-10-9-19-12-22)14-5-3-2-4-6-14/h2-12,18H,1H3,(H,20,21)
InChIKey
DCGOMTSIZLGUOK-UHFFFAOYSA-N
Compound name
6-[imidazol-1-yl(phenyl)methyl]-2-methyl-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

353
Patents

288.13748 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.144756 166.3
[M+Na]+ 311.126698 175.8
[M-H]- 287.130204 171.6
[M+NH4]+ 306.171303 180.0
[M+K]+ 327.100638 168.9
[M+H-H2O]+ 271.134740 156.0
[M+HCOO]- 333.135681 185.6
[M+CH3COO]- 347.151331 177.4
[M+Na-2H]- 309.112146 169.4
[M]+ 288.13693142 166.5
[M]- 288.13802858 166.5
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