CID 100531

64323-88-2

Structural Information

Molecular Formula
C14H15N3O5
SMILES
CC(C)(C1=CN=C(N1C)[N+](=O)[O-])OC(=O)OC2=CC=CC=C2
InChI
InChI=1S/C14H15N3O5/c1-14(2,11-9-15-12(16(11)3)17(19)20)22-13(18)21-10-7-5-4-6-8-10/h4-9H,1-3H3
InChIKey
KUOKVKLNRUSHGT-UHFFFAOYSA-N
Compound name
2-(3-methyl-2-nitroimidazol-4-yl)propan-2-yl phenyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

305.10117 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.10845 167.5
[M+Na]+ 328.09039 174.1
[M-H]- 304.09389 172.5
[M+NH4]+ 323.13499 180.5
[M+K]+ 344.06433 168.7
[M+H-H2O]+ 288.09843 163.8
[M+HCOO]- 350.09937 189.3
[M+CH3COO]- 364.11502 195.8
[M+Na-2H]- 326.07584 174.2
[M]+ 305.10062 169.7
[M]- 305.10172 169.7
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