CID 730641

75655-58-2

Structural Information

Molecular Formula
C12H13N3O3
SMILES
CC(C)(C)C1=NN=C(O1)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H13N3O3/c1-12(2,3)11-14-13-10(18-11)8-5-4-6-9(7-8)15(16)17/h4-7H,1-3H3
InChIKey
QPPURQMJPACJCL-UHFFFAOYSA-N
Compound name
2-tert-butyl-5-(3-nitrophenyl)-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

247.09569 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.10297 153.9
[M+Na]+ 270.08491 162.0
[M-H]- 246.08841 159.7
[M+NH4]+ 265.12951 168.4
[M+K]+ 286.05885 156.7
[M+H-H2O]+ 230.09295 150.9
[M+HCOO]- 292.09389 176.0
[M+CH3COO]- 306.10954 186.7
[M+Na-2H]- 268.07036 162.8
[M]+ 247.09514 154.8
[M]- 247.09624 154.8
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