CID 139200543

2-(nitromethyl)-5-phenyl-1,3,4-oxadiazole

Structural Information

Molecular Formula
C9H7N3O3
SMILES
C1=CC=C(C=C1)C2=NN=C(O2)C[N+](=O)[O-]
InChI
InChI=1S/C9H7N3O3/c13-12(14)6-8-10-11-9(15-8)7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
DDZYACGTBXSIIT-UHFFFAOYSA-N
Compound name
2-(nitromethyl)-5-phenyl-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

205.04874 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.056016 139.8
[M+Na]+ 228.037958 147.7
[M-H]- 204.041464 145.1
[M+NH4]+ 223.082563 155.3
[M+K]+ 244.011898 142.7
[M+H-H2O]+ 188.046000 136.1
[M+HCOO]- 250.046941 164.3
[M+CH3COO]- 264.062591 177.0
[M+Na-2H]- 226.023406 149.5
[M]+ 205.04819142 139.8
[M]- 205.04928858 139.8
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

No patent data available for this compound.