CID 160389

154094-91-4

Structural Information

Molecular Formula
C13H17N7O5
SMILES
CC1=NC=C(N1CCNC(=O)CCCN2C=CN=C2[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H17N7O5/c1-10-16-9-12(19(22)23)18(10)8-5-14-11(21)3-2-6-17-7-4-15-13(17)20(24)25/h4,7,9H,2-3,5-6,8H2,1H3,(H,14,21)
InChIKey
KGGFDKXOKZXDQY-UHFFFAOYSA-N
Compound name
N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-(2-nitroimidazol-1-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

351.12912 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.13640 177.8
[M+Na]+ 374.11834 182.4
[M-H]- 350.12184 181.2
[M+NH4]+ 369.16294 186.4
[M+K]+ 390.09228 172.0
[M+H-H2O]+ 334.12638 176.2
[M+HCOO]- 396.12732 201.5
[M+CH3COO]- 410.14297 202.5
[M+Na-2H]- 372.10379 185.4
[M]+ 351.12857 177.2
[M]- 351.12967 177.2
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.