CID 372715

Nsc648275

Structural Information

Molecular Formula
C11H14N8O5
SMILES
C1=CN(C(=N1)[N+](=O)[O-])CCNC(=O)CCCN2C=NC(=N2)[N+](=O)[O-]
InChI
InChI=1S/C11H14N8O5/c20-9(2-1-5-17-8-14-10(15-17)18(21)22)12-3-6-16-7-4-13-11(16)19(23)24/h4,7-8H,1-3,5-6H2,(H,12,20)
InChIKey
RZKBUFKYBPMEOX-UHFFFAOYSA-N
Compound name
N-[2-(2-nitroimidazol-1-yl)ethyl]-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.1087 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.11598 170.5
[M+Na]+ 361.09792 175.0
[M-H]- 337.10142 172.8
[M+NH4]+ 356.14252 178.0
[M+K]+ 377.07186 165.0
[M+H-H2O]+ 321.10596 168.2
[M+HCOO]- 383.10690 193.5
[M+CH3COO]- 397.12255 198.7
[M+Na-2H]- 359.08337 180.2
[M]+ 338.10815 169.1
[M]- 338.10925 169.1
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

No patent data available for this compound.