CID 47306

Acetic acid, ((5-phenyl-1,3,4-thiadiazol-2-yl)thio)-, ethyl ester

Structural Information

Molecular Formula
C12H12N2O2S2
SMILES
CCOC(=O)CSC1=NN=C(S1)C2=CC=CC=C2
InChI
InChI=1S/C12H12N2O2S2/c1-2-16-10(15)8-17-12-14-13-11(18-12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKey
AOPZIMQUPVBBKF-UHFFFAOYSA-N
Compound name
ethyl 2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.03403 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.04131 159.7
[M+Na]+ 303.02325 171.5
[M+NH4]+ 298.06785 167.7
[M+K]+ 318.99719 163.0
[M-H]- 279.02675 162.3
[M+Na-2H]- 301.00870 165.6
[M]+ 280.03348 163.0
[M]- 280.03458 163.0
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.