CID 540416

2-methyl-5-(4-nitro-phenyl)-[1,3,4]oxadiazole

Structural Information

Molecular Formula
C9H7N3O3
SMILES
CC1=NN=C(O1)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C9H7N3O3/c1-6-10-11-9(15-6)7-2-4-8(5-3-7)12(13)14/h2-5H,1H3
InChIKey
GYXVCRNXNQDIMC-UHFFFAOYSA-N
Compound name
2-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

205.04874 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.05602 139.8
[M+Na]+ 228.03796 148.8
[M-H]- 204.04146 145.6
[M+NH4]+ 223.08256 155.7
[M+K]+ 244.01190 143.6
[M+H-H2O]+ 188.04600 136.5
[M+HCOO]- 250.04694 164.4
[M+CH3COO]- 264.06259 178.1
[M+Na-2H]- 226.02341 148.9
[M]+ 205.04819 140.3
[M]- 205.04929 140.3
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