CID 9882197

Sr-4554

Structural Information

Molecular Formula
C8H9F3N4O4
SMILES
C1=CN(C(=N1)[N+](=O)[O-])CC(=O)NCC(C(F)(F)F)O
InChI
InChI=1S/C8H9F3N4O4/c9-8(10,11)5(16)3-13-6(17)4-14-2-1-12-7(14)15(18)19/h1-2,5,16H,3-4H2,(H,13,17)
InChIKey
BTLNRJMECFTISR-UHFFFAOYSA-N
Compound name
2-(2-nitroimidazol-1-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

19
Patents

282.0576 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.06488 150.6
[M+Na]+ 305.04682 156.6
[M-H]- 281.05032 147.0
[M+NH4]+ 300.09142 163.5
[M+K]+ 321.02076 151.0
[M+H-H2O]+ 265.05486 145.7
[M+HCOO]- 327.05580 168.4
[M+CH3COO]- 341.07145 189.9
[M+Na-2H]- 303.03227 156.1
[M]+ 282.05705 144.8
[M]- 282.05815 144.8
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