CID 509293

Schembl7481621

Structural Information

Molecular Formula
C18H10Cl2N4O4S
SMILES
C1=CC(=C(C=C1CNC2=NN=C(S2)NC(=O)C3=CC4=C(C=C3)C(=O)OC4=O)Cl)Cl
InChI
InChI=1S/C18H10Cl2N4O4S/c19-12-4-1-8(5-13(12)20)7-21-17-23-24-18(29-17)22-14(25)9-2-3-10-11(6-9)16(27)28-15(10)26/h1-6H,7H2,(H,21,23)(H,22,24,25)
InChIKey
LTJXWIGBLAHANT-UHFFFAOYSA-N
Compound name
N-[5-[(3,4-dichlorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

447.97998 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.98726 201.9
[M+Na]+ 470.96920 212.9
[M-H]- 446.97270 212.0
[M+NH4]+ 466.01380 213.2
[M+K]+ 486.94314 207.3
[M+H-H2O]+ 430.97724 195.5
[M+HCOO]- 492.97818 210.5
[M+CH3COO]- 506.99383 211.9
[M+Na-2H]- 468.95465 200.1
[M]+ 447.97943 210.4
[M]- 447.98053 210.4
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

patents stripe