CID 10308735

Chembl1088912

Structural Information

Molecular Formula
C20H25N5
SMILES
C1CC(C2=C(C1)C=CC=N2)N(CCCN)CC3=NC4=CC=CC=C4N3
InChI
InChI=1S/C20H25N5/c21-11-5-13-25(14-19-23-16-8-1-2-9-17(16)24-19)18-10-3-6-15-7-4-12-22-20(15)18/h1-2,4,7-9,12,18H,3,5-6,10-11,13-14,21H2,(H,23,24)
InChIKey
NNMQETMRHZSGJH-UHFFFAOYSA-N
Compound name
N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)propane-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

28
Patents

335.211 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.21828 177.6
[M+Na]+ 358.20022 183.0
[M-H]- 334.20372 180.9
[M+NH4]+ 353.24482 189.7
[M+K]+ 374.17416 176.1
[M+H-H2O]+ 318.20826 166.6
[M+HCOO]- 380.20920 195.3
[M+CH3COO]- 394.22485 186.2
[M+Na-2H]- 356.18567 182.8
[M]+ 335.21045 175.1
[M]- 335.21155 175.1
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