CID 25180848

Chembl449472

Structural Information

Molecular Formula
C12H9N3O3S
SMILES
COC(=O)C1=CC=C(C=C1)C2=NOC(=N2)CSC#N
InChI
InChI=1S/C12H9N3O3S/c1-17-12(16)9-4-2-8(3-5-9)11-14-10(18-15-11)6-19-7-13/h2-5H,6H2,1H3
InChIKey
WCKDOFASCIDLCN-UHFFFAOYSA-N
Compound name
methyl 4-[5-(thiocyanatomethyl)-1,2,4-oxadiazol-3-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

275.03647 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.04375 160.8
[M+Na]+ 298.02569 172.1
[M-H]- 274.02919 164.9
[M+NH4]+ 293.07029 173.6
[M+K]+ 313.99963 169.6
[M+H-H2O]+ 258.03373 145.9
[M+HCOO]- 320.03467 174.5
[M+CH3COO]- 334.05032 204.8
[M+Na-2H]- 296.01114 162.0
[M]+ 275.03592 161.2
[M]- 275.03702 161.2
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.