CID 3358196

539809-57-9

Structural Information

Molecular Formula
C29H23Cl2N5O2S
SMILES
C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=C(C=C3)OC4=CC=CC=C4)CNC5=CC(=C(C=C5)Cl)Cl
InChI
InChI=1S/C29H23Cl2N5O2S/c30-25-16-13-21(17-26(25)31)32-18-27-34-35-29(36(27)22-7-3-1-4-8-22)39-19-28(37)33-20-11-14-24(15-12-20)38-23-9-5-2-6-10-23/h1-17,32H,18-19H2,(H,33,37)
InChIKey
MMZYJMZXWPZVMY-UHFFFAOYSA-N
Compound name
2-[[5-[(3,4-dichloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

575.095 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.10228 229.6
[M+Na]+ 598.08422 236.8
[M-H]- 574.08772 240.6
[M+NH4]+ 593.12882 231.8
[M+K]+ 614.05816 227.2
[M+H-H2O]+ 558.09226 217.1
[M+HCOO]- 620.09320 236.6
[M+CH3COO]- 634.10885 235.5
[M+Na-2H]- 596.06967 228.7
[M]+ 575.09445 236.3
[M]- 575.09555 236.3
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.