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]+ 206.056016 139.8
[M+Na]+ 228.037958 148.8
[M-H]- 204.041464 145.6
[M+NH4]+ 223.082563 155.7
[M+K]+ 244.011898 143.6
[M+H-H2O]+ 188.046000 136.5
[M+HCOO]- 250.046941 164.4
[M+CH3COO]- 264.062591 178.1
[M+Na-2H]- 226.023406 148.9
[M]+ 205.04819142 140.3
[M]- 205.04928858 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.