CID 398940

Nlcq-1

Structural Information

Molecular Formula
C15H14ClN5O2
SMILES
C1=CC2=C(C=CN=C2C=C1Cl)NCCCN3C=CN=C3[N+](=O)[O-]
InChI
InChI=1S/C15H14ClN5O2/c16-11-2-3-12-13(4-6-18-14(12)10-11)17-5-1-8-20-9-7-19-15(20)21(22)23/h2-4,6-7,9-10H,1,5,8H2,(H,17,18)
InChIKey
PDSVGSZYJOFNPR-UHFFFAOYSA-N
Compound name
7-chloro-N-[3-(2-nitroimidazol-1-yl)propyl]quinolin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

24
References

94
Patents

331.0836 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.090876 172.8
[M+Na]+ 354.072818 181.1
[M-H]- 330.076324 176.8
[M+NH4]+ 349.117423 184.9
[M+K]+ 370.046758 170.8
[M+H-H2O]+ 314.080860 167.4
[M+HCOO]- 376.081801 191.9
[M+CH3COO]- 390.097451 203.8
[M+Na-2H]- 352.058266 181.4
[M]+ 331.08305142 175.6
[M]- 331.08414858 175.6
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