CID 10215423

Chembl1089846

Structural Information

Molecular Formula
C21H23N5
SMILES
C1CC(C2=C(C1)C=CC=N2)N(CC#CCN)CC3=NC4=CC=CC=C4N3
InChI
InChI=1S/C21H23N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,5,7,11-12,14-15,22H2,(H,24,25)
InChIKey
ZQXRSZGLCHGNLB-UHFFFAOYSA-N
Compound name
N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)but-2-yne-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

345.19534 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.20262 184.3
[M+Na]+ 368.18456 192.1
[M-H]- 344.18806 183.8
[M+NH4]+ 363.22916 193.8
[M+K]+ 384.15850 181.2
[M+H-H2O]+ 328.19260 167.0
[M+HCOO]- 390.19354 195.5
[M+CH3COO]- 404.20919 190.2
[M+Na-2H]- 366.17001 186.5
[M]+ 345.19479 175.3
[M]- 345.19589 175.3
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