CID 71815

Secnidazole

Structural Information

Molecular Formula
C7H11N3O3
SMILES
CC1=NC=C(N1CC(C)O)[N+](=O)[O-]
InChI
InChI=1S/C7H11N3O3/c1-5(11)4-9-6(2)8-3-7(9)10(12)13/h3,5,11H,4H2,1-2H3
InChIKey
KPQZUUQMTUIKBP-UHFFFAOYSA-N
Compound name
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

197
References

2640
Patents

185.08005 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.08733 137.2
[M+Na]+ 208.06927 145.3
[M-H]- 184.07277 137.7
[M+NH4]+ 203.11387 155.0
[M+K]+ 224.04321 140.2
[M+H-H2O]+ 168.07731 135.3
[M+HCOO]- 230.07825 159.6
[M+CH3COO]- 244.09390 174.3
[M+Na-2H]- 206.05472 142.8
[M]+ 185.07950 136.4
[M]- 185.08060 136.4
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

patents stripe