CID 4597428

2-{[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

Structural Information

Molecular Formula
C31H24ClN5O2S2
SMILES
CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)CSC4=NN=C(N4C5=CC=C(C=C5)Cl)C6=CC=C(C=C6)OC
InChI
InChI=1S/C31H24ClN5O2S2/c1-19-3-16-26-27(17-19)41-30(34-26)21-4-10-23(11-5-21)33-28(38)18-40-31-36-35-29(20-6-14-25(39-2)15-7-20)37(31)24-12-8-22(32)9-13-24/h3-17H,18H2,1-2H3,(H,33,38)
InChIKey
HUSMUTUYBIWCJS-UHFFFAOYSA-N
Compound name
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-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

597.106 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.11328 235.7
[M+Na]+ 620.09522 254.3
[M+NH4]+ 615.13982 243.0
[M+K]+ 636.06916 243.3
[M-H]- 596.09872 245.6
[M+Na-2H]- 618.08067 247.2
[M]+ 597.10545 242.6
[M]- 597.10655 242.6
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.