CID 4586836

538337-74-5

Structural Information

Molecular Formula
C27H26Cl2N4O2S
SMILES
CC1=CC(=CC=C1)N2C(=NN=C2SCC(=O)N(C3=CC=CC=C3)C(C)C)COC4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C27H26Cl2N4O2S/c1-18(2)32(21-9-5-4-6-10-21)26(34)17-36-27-31-30-25(33(27)22-11-7-8-19(3)14-22)16-35-24-13-12-20(28)15-23(24)29/h4-15,18H,16-17H2,1-3H3
InChIKey
HRGCYENKYKJQDK-UHFFFAOYSA-N
Compound name
2-[[5-[(2,4-dichlorophenoxy)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.11536 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.12264 224.9
[M+Na]+ 563.10458 232.4
[M-H]- 539.10808 234.7
[M+NH4]+ 558.14918 229.9
[M+K]+ 579.07852 224.9
[M+H-H2O]+ 523.11262 213.6
[M+HCOO]- 585.11356 229.8
[M+CH3COO]- 599.12921 231.8
[M+Na-2H]- 561.09003 219.7
[M]+ 540.11481 234.6
[M]- 540.11591 234.6
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.