CID 4961797

63002-59-5

Structural Information

Molecular Formula
C13H10ClN3O2
SMILES
CC1=C(C(=NO1)C2=CC=CC=C2)C3=NN=C(O3)CCl
InChI
InChI=1S/C13H10ClN3O2/c1-8-11(13-16-15-10(7-14)18-13)12(17-19-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKey
LGQHRDLTGASXNL-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.04614 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.05342 158.5
[M+Na]+ 298.03536 171.1
[M-H]- 274.03886 166.8
[M+NH4]+ 293.07996 172.4
[M+K]+ 314.00930 168.1
[M+H-H2O]+ 258.04340 149.9
[M+HCOO]- 320.04434 177.0
[M+CH3COO]- 334.05999 172.2
[M+Na-2H]- 296.02081 162.4
[M]+ 275.04559 166.1
[M]- 275.04669 166.1
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.