CID 509456

Schembl7487060

Structural Information

Molecular Formula
C19H14N4O3S2
SMILES
C1OC2=C(O1)C=C(C=C2)CNC3=NN=C(S3)NC(=O)C4=CC5=CC=CC=C5S4
InChI
InChI=1S/C19H14N4O3S2/c24-17(16-8-12-3-1-2-4-15(12)27-16)21-19-23-22-18(28-19)20-9-11-5-6-13-14(7-11)26-10-25-13/h1-8H,9-10H2,(H,20,22)(H,21,23,24)
InChIKey
HUCVYTFXKGKVDN-UHFFFAOYSA-N
Compound name
N-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

410.05072 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.05800 186.2
[M+Na]+ 433.03994 197.5
[M-H]- 409.04344 198.6
[M+NH4]+ 428.08454 200.1
[M+K]+ 449.01388 194.9
[M+H-H2O]+ 393.04798 182.7
[M+HCOO]- 455.04892 201.3
[M+CH3COO]- 469.06457 198.0
[M+Na-2H]- 431.02539 188.0
[M]+ 410.05017 194.4
[M]- 410.05127 194.4
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