CID 2888723

Chembl370109

Structural Information

Molecular Formula
C20H13N3O5S2
SMILES
CCSC1=NN=C(S1)N2C(=O)C3=C(C2=O)C=C(C=C3)C(=O)C4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C20H13N3O5S2/c1-2-29-20-22-21-19(30-20)23-16(25)13-8-7-12(9-14(13)17(23)26)15(24)10-3-5-11(6-4-10)18(27)28/h3-9H,2H2,1H3,(H,27,28)
InChIKey
GMWVRNOUXHNKPN-UHFFFAOYSA-N
Compound name
4-[2-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carbonyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

439.02966 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.03694 200.2
[M+Na]+ 462.01888 210.4
[M-H]- 438.02238 207.4
[M+NH4]+ 457.06348 210.5
[M+K]+ 477.99282 204.5
[M+H-H2O]+ 422.02692 194.5
[M+HCOO]- 484.02786 208.5
[M+CH3COO]- 498.04351 209.3
[M+Na-2H]- 460.00433 195.1
[M]+ 439.02911 207.1
[M]- 439.03021 207.1
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.