CID 15955634

Chembl203505

Structural Information

Molecular Formula
C11H11N3O5S3
SMILES
CCOC(=O)C(C)S(=O)C1=NN=C(S1)C2=CC=C(S2)[N+](=O)[O-]
InChI
InChI=1S/C11H11N3O5S3/c1-3-19-10(15)6(2)22(18)11-13-12-9(21-11)7-4-5-8(20-7)14(16)17/h4-6H,3H2,1-2H3
InChIKey
ZNXIFPOMQDHANC-UHFFFAOYSA-N
Compound name
ethyl 2-[[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfinyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.98608 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.99336 178.2
[M+Na]+ 383.97530 185.6
[M-H]- 359.97880 183.0
[M+NH4]+ 379.01990 191.0
[M+K]+ 399.94924 177.2
[M+H-H2O]+ 343.98334 176.2
[M+HCOO]- 405.98428 186.1
[M+CH3COO]- 419.99993 201.3
[M+Na-2H]- 381.96075 177.2
[M]+ 360.98553 181.3
[M]- 360.98663 181.3
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.