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

literature stripe

Patent stripe

patents stripe