CID 11970461

31399-83-4

Structural Information

Molecular Formula
C12H12ClN3O4
SMILES
CC(C)(C)C1=NN(C(=O)O1)C2=C(C=C(C=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C12H12ClN3O4/c1-12(2,3)10-14-15(11(17)20-10)9-5-4-7(16(18)19)6-8(9)13/h4-6H,1-3H3
InChIKey
ZVCSOYNAOLZQED-UHFFFAOYSA-N
Compound name
5-tert-butyl-3-(2-chloro-4-nitrophenyl)-1,3,4-oxadiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

297.05164 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.058916 164.6
[M+Na]+ 320.040858 174.8
[M-H]- 296.044364 170.7
[M+NH4]+ 315.085463 178.1
[M+K]+ 336.014798 167.9
[M+H-H2O]+ 280.048900 162.3
[M+HCOO]- 342.049841 182.0
[M+CH3COO]- 356.065491 194.1
[M+Na-2H]- 318.026306 171.6
[M]+ 297.05109142 168.8
[M]- 297.05218858 168.8
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