CID 6477304

2-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole

Structural Information

Molecular Formula
C12H14N2O4S
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NN=C(O2)SC
InChI
InChI=1S/C12H14N2O4S/c1-15-8-5-7(6-9(16-2)10(8)17-3)11-13-14-12(18-11)19-4/h5-6H,1-4H3
InChIKey
MRSFNZMGMZNRDL-UHFFFAOYSA-N
Compound name
2-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

282.0674 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.07468 160.2
[M+Na]+ 305.05662 171.5
[M-H]- 281.06012 166.5
[M+NH4]+ 300.10122 175.4
[M+K]+ 321.03056 170.2
[M+H-H2O]+ 265.06466 152.9
[M+HCOO]- 327.06560 178.6
[M+CH3COO]- 341.08125 197.8
[M+Na-2H]- 303.04207 161.6
[M]+ 282.06685 170.5
[M]- 282.06795 170.5
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.