CID 25180667

4-(5-chloromethyl-[1,2,4]oxadiazol-3-yl)-benzoic acid methyl ester

Structural Information

Molecular Formula
C11H9ClN2O3
SMILES
COC(=O)C1=CC=C(C=C1)C2=NOC(=N2)CCl
InChI
InChI=1S/C11H9ClN2O3/c1-16-11(15)8-4-2-7(3-5-8)10-13-9(6-12)17-14-10/h2-5H,6H2,1H3
InChIKey
SWXMOUXIRXMILY-UHFFFAOYSA-N
Compound name
methyl 4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

252.03017 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.03745 151.4
[M+Na]+ 275.01939 161.7
[M-H]- 251.02289 156.6
[M+NH4]+ 270.06399 167.1
[M+K]+ 290.99333 159.2
[M+H-H2O]+ 235.02743 143.7
[M+HCOO]- 297.02837 169.1
[M+CH3COO]- 311.04402 189.8
[M+Na-2H]- 273.00484 156.0
[M]+ 252.02962 157.4
[M]- 252.03072 157.4
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

No patent data available for this compound.