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
2
Annotation Hits

7
References

349
Patents

288.13748 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.14476 166.3
[M+Na]+ 311.12670 175.8
[M-H]- 287.13020 171.6
[M+NH4]+ 306.17130 180.0
[M+K]+ 327.10064 168.9
[M+H-H2O]+ 271.13474 156.0
[M+HCOO]- 333.13568 185.6
[M+CH3COO]- 347.15133 177.4
[M+Na-2H]- 309.11215 169.4
[M]+ 288.13693 166.5
[M]- 288.13803 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.