CID 371289

Nsc645365

Structural Information

Molecular Formula
C17H17N7O5
SMILES
CC1=C2C(=C(C=C1)[N+](=O)[O-])C(=CC=N2)NCCNC(=O)CN3C=CN=C3[N+](=O)[O-]
InChI
InChI=1S/C17H17N7O5/c1-11-2-3-13(23(26)27)15-12(4-5-20-16(11)15)18-6-7-19-14(25)10-22-9-8-21-17(22)24(28)29/h2-5,8-9H,6-7,10H2,1H3,(H,18,20)(H,19,25)
InChIKey
UYZMBSWEXFHVRH-UHFFFAOYSA-N
Compound name
N-[2-[(8-methyl-5-nitroquinolin-4-yl)amino]ethyl]-2-(2-nitroimidazol-1-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.12912 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.13640 185.4
[M+Na]+ 422.11834 189.0
[M-H]- 398.12184 190.1
[M+NH4]+ 417.16294 191.9
[M+K]+ 438.09228 177.0
[M+H-H2O]+ 382.12638 183.2
[M+HCOO]- 444.12732 208.7
[M+CH3COO]- 458.14297 215.0
[M+Na-2H]- 420.10379 196.1
[M]+ 399.12857 183.9
[M]- 399.12967 183.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.