CID 92560

56894-29-2

Structural Information

Molecular Formula
C7H10ClN3O2
SMILES
CC1=NC=C(N1CCCCl)[N+](=O)[O-]
InChI
InChI=1S/C7H10ClN3O2/c1-6-9-5-7(11(12)13)10(6)4-2-3-8/h5H,2-4H2,1H3
InChIKey
JCQFIQJFPHTLGY-UHFFFAOYSA-N
Compound name
1-(3-chloropropyl)-2-methyl-5-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

203.04616 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.053436 142.1
[M+Na]+ 226.035378 151.2
[M-H]- 202.038884 143.2
[M+NH4]+ 221.079983 160.6
[M+K]+ 242.009318 144.4
[M+H-H2O]+ 186.043420 140.3
[M+HCOO]- 248.044361 161.8
[M+CH3COO]- 262.060011 178.3
[M+Na-2H]- 224.020826 148.2
[M]+ 203.04561142 143.9
[M]- 203.04670858 143.9
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

patents stripe