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]+ 281.041306 159.6
[M+Na]+ 303.023248 169.0
[M-H]- 279.026754 164.1
[M+NH4]+ 298.067853 175.7
[M+K]+ 318.997188 164.4
[M+H-H2O]+ 263.031290 152.5
[M+HCOO]- 325.032231 172.2
[M+CH3COO]- 339.047881 194.1
[M+Na-2H]- 301.008696 159.1
[M]+ 280.03348142 164.9
[M]- 280.03457858 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.