CID 485815

Chembl519989

Structural Information

Molecular Formula
C22H18N6O
SMILES
COC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)C4=NC5=C(N4)C=C(C=C5)C(=N)N
InChI
InChI=1S/C22H18N6O/c1-29-15-6-2-12(3-7-15)21-25-17-9-5-14(11-19(17)27-21)22-26-16-8-4-13(20(23)24)10-18(16)28-22/h2-11H,1H3,(H3,23,24)(H,25,27)(H,26,28)
InChIKey
ZUMPAEXRWOLVKS-UHFFFAOYSA-N
Compound name
2-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

382.1542 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.16148 186.9
[M+Na]+ 405.14342 197.2
[M-H]- 381.14692 193.1
[M+NH4]+ 400.18802 196.7
[M+K]+ 421.11736 188.1
[M+H-H2O]+ 365.15146 177.1
[M+HCOO]- 427.15240 206.3
[M+CH3COO]- 441.16805 196.3
[M+Na-2H]- 403.12887 190.6
[M]+ 382.15365 187.1
[M]- 382.15475 187.1
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