CID 39869539

2-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazole

Structural Information

Molecular Formula
C9H7N3O3
SMILES
CC1=C(C=CC(=C1)C2=NN=CO2)[N+](=O)[O-]
InChI
InChI=1S/C9H7N3O3/c1-6-4-7(9-11-10-5-15-9)2-3-8(6)12(13)14/h2-5H,1H3
InChIKey
OAPXUWIOORWKCM-UHFFFAOYSA-N
Compound name
2-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.