CID 1311483

432508-45-7

Structural Information

Molecular Formula
C25H22N6OS2
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)C3=NC4=C(S3)C=C(C=C4)C)C5=CC=NC=C5
InChI
InChI=1S/C25H22N6OS2/c1-3-31-23(17-10-12-26-13-11-17)29-30-25(31)33-15-22(32)27-19-7-5-18(6-8-19)24-28-20-9-4-16(2)14-21(20)34-24/h4-14H,3,15H2,1-2H3,(H,27,32)
InChIKey
SWOBDNDVLGTVTA-UHFFFAOYSA-N
Compound name
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.12964 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.13692 208.0
[M+Na]+ 509.11886 224.0
[M+NH4]+ 504.16346 214.8
[M+K]+ 525.09280 215.2
[M-H]- 485.12236 215.0
[M+Na-2H]- 507.10431 217.8
[M]+ 486.12909 213.3
[M]- 486.13019 213.3
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

No patent data available for this compound.