CID 5272014

Chembl66119

Structural Information

Molecular Formula
C18H19N5O
SMILES
CC(CCN1C2=CC=CC=C2N=C1CN3C4=CC=CC=C4N=N3)O
InChI
InChI=1S/C18H19N5O/c1-13(24)10-11-22-16-8-4-2-6-14(16)19-18(22)12-23-17-9-5-3-7-15(17)20-21-23/h2-9,13,24H,10-12H2,1H3
InChIKey
AISZCNMKDDGRKC-UHFFFAOYSA-N
Compound name
4-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

321.15897 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.16625 176.2
[M+Na]+ 344.14819 187.2
[M-H]- 320.15169 178.5
[M+NH4]+ 339.19279 188.7
[M+K]+ 360.12213 180.5
[M+H-H2O]+ 304.15623 165.9
[M+HCOO]- 366.15717 194.0
[M+CH3COO]- 380.17282 186.6
[M+Na-2H]- 342.13364 179.8
[M]+ 321.15842 181.2
[M]- 321.15952 181.2
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