CID 743527

Hms1680i16

Structural Information

Molecular Formula
C17H14N2O2S
SMILES
CC1=CC=CC=C1C2=NN=C(O2)SCC(=O)C3=CC=CC=C3
InChI
InChI=1S/C17H14N2O2S/c1-12-7-5-6-10-14(12)16-18-19-17(21-16)22-11-15(20)13-8-3-2-4-9-13/h2-10H,11H2,1H3
InChIKey
NJLLMLRHULGKCQ-UHFFFAOYSA-N
Compound name
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

310.0776 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.08488 170.7
[M+Na]+ 333.06682 180.0
[M-H]- 309.07032 179.3
[M+NH4]+ 328.11142 183.6
[M+K]+ 349.04076 175.8
[M+H-H2O]+ 293.07486 162.0
[M+HCOO]- 355.07580 187.7
[M+CH3COO]- 369.09145 182.4
[M+Na-2H]- 331.05227 171.8
[M]+ 310.07705 175.2
[M]- 310.07815 175.2
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.