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 169.3
[M+Na]+ 335.01305 178.6
[M-H]- 311.01655 173.9
[M+NH4]+ 330.05765 183.7
[M+K]+ 350.98699 174.3
[M+H-H2O]+ 295.02109 162.4
[M+HCOO]- 357.02203 181.0
[M+CH3COO]- 371.03768 197.0
[M+Na-2H]- 332.99850 170.0
[M]+ 312.02328 175.3
[M]- 312.02438 175.3
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.