CID 139130

3-methyl-4-phenyl-1,2,5-oxadiazole

Structural Information

Molecular Formula
C9H8N2O
SMILES
CC1=NON=C1C2=CC=CC=C2
InChI
InChI=1S/C9H8N2O/c1-7-9(11-12-10-7)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey
NJFVZLLKYNGWAE-UHFFFAOYSA-N
Compound name
3-methyl-4-phenyl-1,2,5-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

160.06366 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.07094 129.9
[M+Na]+ 183.05288 139.7
[M-H]- 159.05638 135.1
[M+NH4]+ 178.09748 148.5
[M+K]+ 199.02682 138.5
[M+H-H2O]+ 143.06092 122.3
[M+HCOO]- 205.06186 153.4
[M+CH3COO]- 219.07751 144.5
[M+Na-2H]- 181.03833 138.0
[M]+ 160.06311 131.4
[M]- 160.06421 131.4
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