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]+ 184.108046 139.3
[M+Na]+ 206.089988 147.7
[M-H]- 182.093494 140.8
[M+NH4]+ 201.134593 158.0
[M+K]+ 222.063928 142.4
[M+H-H2O]+ 166.098030 136.9
[M+HCOO]- 228.098971 163.5
[M+CH3COO]- 242.114621 177.4
[M+Na-2H]- 204.075436 145.7
[M]+ 183.10022142 139.9
[M]- 183.10131858 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.