CID 47307

L 1545

Structural Information

Molecular Formula
C12H12N2O4S2
SMILES
CCOC(=O)CS(=O)(=O)C1=NN=C(S1)C2=CC=CC=C2
InChI
InChI=1S/C12H12N2O4S2/c1-2-18-10(15)8-20(16,17)12-14-13-11(19-12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKey
JAIIRUBKMWLGHL-UHFFFAOYSA-N
Compound name
ethyl 2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfonyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.02383 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.03111 168.7
[M+Na]+ 335.01305 179.0
[M+NH4]+ 330.05765 174.7
[M+K]+ 350.98699 172.5
[M-H]- 311.01655 169.1
[M+Na-2H]- 332.99850 173.4
[M]+ 312.02328 171.0
[M]- 312.02438 171.0
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.