CID 24764436

3-phenyl-5-(1h-pyrazol-3-yl)isoxazole

Structural Information

Molecular Formula
C12H9N3O
SMILES
C1=CC=C(C=C1)C2=NOC(=C2)C3=CC=NN3
InChI
InChI=1S/C12H9N3O/c1-2-4-9(5-3-1)11-8-12(16-15-11)10-6-7-13-14-10/h1-8H,(H,13,14)
InChIKey
SRSSTOPJERVMRZ-UHFFFAOYSA-N
Compound name
3-phenyl-5-(1H-pyrazol-5-yl)-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

211.07455 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.08183 141.2
[M+Na]+ 234.06377 151.5
[M-H]- 210.06727 147.5
[M+NH4]+ 229.10837 157.1
[M+K]+ 250.03771 148.1
[M+H-H2O]+ 194.07181 132.6
[M+HCOO]- 256.07275 164.5
[M+CH3COO]- 270.08840 154.9
[M+Na-2H]- 232.04922 147.4
[M]+ 211.07400 142.3
[M]- 211.07510 142.3
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