CID 15955635

Chembl205121

Structural Information

Molecular Formula
C11H11N3O6S3
SMILES
CCOC(=O)C(C)S(=O)(=O)C1=NN=C(S1)C2=CC=C(S2)[N+](=O)[O-]
InChI
InChI=1S/C11H11N3O6S3/c1-3-20-10(15)6(2)23(18,19)11-13-12-9(22-11)7-4-5-8(21-7)14(16)17/h4-6H,3H2,1-2H3
InChIKey
HQHGIDISGGRWFJ-UHFFFAOYSA-N
Compound name
ethyl 2-[[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfonyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

376.981 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.98828 184.8
[M+Na]+ 399.97022 192.4
[M-H]- 375.97372 189.6
[M+NH4]+ 395.01482 196.8
[M+K]+ 415.94416 183.8
[M+H-H2O]+ 359.97826 183.0
[M+HCOO]- 421.97920 192.6
[M+CH3COO]- 435.99485 201.8
[M+Na-2H]- 397.95567 186.4
[M]+ 376.98045 188.2
[M]- 376.98155 188.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.