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 159.6
[M+Na]+ 303.02325 169.0
[M-H]- 279.02675 164.1
[M+NH4]+ 298.06785 175.7
[M+K]+ 318.99719 164.4
[M+H-H2O]+ 263.03129 152.5
[M+HCOO]- 325.03223 172.2
[M+CH3COO]- 339.04788 194.1
[M+Na-2H]- 301.00870 159.1
[M]+ 280.03348 164.9
[M]- 280.03458 164.9
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.