CID 16747719

Chembl1963541

Structural Information

Molecular Formula
C16H16ClN5O2
SMILES
C1=CC2=C(C=CN=C2C=C1Cl)NCCCCN3C=CN=C3[N+](=O)[O-]
InChI
InChI=1S/C16H16ClN5O2/c17-12-3-4-13-14(5-7-19-15(13)11-12)18-6-1-2-9-21-10-8-20-16(21)22(23)24/h3-5,7-8,10-11H,1-2,6,9H2,(H,18,19)
InChIKey
SUCKFISVIZEBOX-UHFFFAOYSA-N
Compound name
7-chloro-N-[4-(2-nitroimidazol-1-yl)butyl]quinolin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

345.09924 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.10652 177.5
[M+Na]+ 368.08846 185.3
[M-H]- 344.09196 181.3
[M+NH4]+ 363.13306 188.9
[M+K]+ 384.06240 174.8
[M+H-H2O]+ 328.09650 171.8
[M+HCOO]- 390.09744 196.2
[M+CH3COO]- 404.11309 206.8
[M+Na-2H]- 366.07391 185.5
[M]+ 345.09869 180.5
[M]- 345.09979 180.5
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