CID 459951

6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1h-benzimidazole

Structural Information

Molecular Formula
C21H22N6
SMILES
C1CNC(=NC1)C2=CC=C(C=C2)C3=NC4=C(N3)C=C(C=C4)C5=NCCCN5
InChI
InChI=1S/C21H22N6/c1-9-22-19(23-10-1)14-3-5-15(6-4-14)21-26-17-8-7-16(13-18(17)27-21)20-24-11-2-12-25-20/h3-8,13H,1-2,9-12H2,(H,22,23)(H,24,25)(H,26,27)
InChIKey
QJXHHRYRLWNCOL-UHFFFAOYSA-N
Compound name
6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.19058 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.19786 186.5
[M+Na]+ 381.17980 192.2
[M-H]- 357.18330 187.7
[M+NH4]+ 376.22440 190.4
[M+K]+ 397.15374 181.2
[M+H-H2O]+ 341.18784 172.9
[M+HCOO]- 403.18878 194.3
[M+CH3COO]- 417.20443 191.9
[M+Na-2H]- 379.16525 188.7
[M]+ 358.19003 176.9
[M]- 358.19113 176.9
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

No patent data available for this compound.