CID 485814

Chembl484621

Structural Information

Molecular Formula
C21H16N6O
SMILES
C1=CC(=CC=C1C2=NC3=C(N2)C=C(C=C3)C4=NC5=C(N4)C=C(C=C5)C(=N)N)O
InChI
InChI=1S/C21H16N6O/c22-19(23)12-3-7-15-17(9-12)27-21(25-15)13-4-8-16-18(10-13)26-20(24-16)11-1-5-14(28)6-2-11/h1-10,28H,(H3,22,23)(H,24,26)(H,25,27)
InChIKey
YNYAGVBDRCQMEU-UHFFFAOYSA-N
Compound name
2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

13
Patents

368.13855 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.14583 181.9
[M+Na]+ 391.12777 192.3
[M-H]- 367.13127 187.1
[M+NH4]+ 386.17237 191.7
[M+K]+ 407.10171 182.7
[M+H-H2O]+ 351.13581 172.7
[M+HCOO]- 413.13675 200.2
[M+CH3COO]- 427.15240 191.2
[M+Na-2H]- 389.11322 185.9
[M]+ 368.13800 180.2
[M]- 368.13910 180.2
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