CID 4644404

Ddri-18

Structural Information

Molecular Formula
C26H20N6
SMILES
C1=CC(=CC(=C1)N)C2=NC3=C(N2)C=C(C=C3)C4=CC5=C(C=C4)N=C(N5)C6=CC(=CC=C6)N
InChI
InChI=1S/C26H20N6/c27-19-5-1-3-17(11-19)25-29-21-9-7-15(13-23(21)31-25)16-8-10-22-24(14-16)32-26(30-22)18-4-2-6-20(28)12-18/h1-14H,27-28H2,(H,29,31)(H,30,32)
InChIKey
QROWVLFOWUYBIG-UHFFFAOYSA-N
Compound name
3-[6-[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

53
Patents

416.17496 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.182236 195.2
[M+Na]+ 439.164178 206.1
[M-H]- 415.167684 204.0
[M+NH4]+ 434.208783 203.3
[M+K]+ 455.138118 194.7
[M+H-H2O]+ 399.172220 184.4
[M+HCOO]- 461.173161 214.2
[M+CH3COO]- 475.188811 204.0
[M+Na-2H]- 437.149626 198.3
[M]+ 416.17441142 193.7
[M]- 416.17550858 193.7
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