CID 89840

5-butyl-1-methyl-2-nitroimidazole

Structural Information

Molecular Formula
C8H13N3O2
SMILES
CCCCC1=CN=C(N1C)[N+](=O)[O-]
InChI
InChI=1S/C8H13N3O2/c1-3-4-5-7-6-9-8(10(7)2)11(12)13/h6H,3-5H2,1-2H3
InChIKey
YGRSFVUXNRPCJA-UHFFFAOYSA-N
Compound name
5-butyl-1-methyl-2-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

183.10077 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.10805 139.3
[M+Na]+ 206.08999 147.7
[M-H]- 182.09349 140.8
[M+NH4]+ 201.13459 158.0
[M+K]+ 222.06393 142.4
[M+H-H2O]+ 166.09803 136.9
[M+HCOO]- 228.09897 163.5
[M+CH3COO]- 242.11462 177.4
[M+Na-2H]- 204.07544 145.7
[M]+ 183.10022 139.9
[M]- 183.10132 139.9
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.