CID 5271999

Chembl67164

Structural Information

Molecular Formula
C20H22N6
SMILES
CN1CCC[C@H]1CN2C3=CC=CC=C3N=C2CN4C5=CC=CC=C5N=N4
InChI
InChI=1S/C20H22N6/c1-24-12-6-7-15(24)13-25-18-10-4-2-8-16(18)21-20(25)14-26-19-11-5-3-9-17(19)22-23-26/h2-5,8-11,15H,6-7,12-14H2,1H3/t15-/m0/s1
InChIKey
WOHHYIKAACTLGO-HNNXBMFYSA-N
Compound name
1-[[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]methyl]benzotriazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

346.19058 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.19786 182.5
[M+Na]+ 369.17980 193.5
[M-H]- 345.18330 188.2
[M+NH4]+ 364.22440 194.9
[M+K]+ 385.15374 186.4
[M+H-H2O]+ 329.18784 171.0
[M+HCOO]- 391.18878 199.9
[M+CH3COO]- 405.20443 192.6
[M+Na-2H]- 367.16525 181.7
[M]+ 346.19003 185.7
[M]- 346.19113 185.7
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