CID 4586832

538337-70-1

Structural Information

Molecular Formula
C26H24Cl2N4O2S
SMILES
CC1=CC(=C(C=C1)C)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3C)COC4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C26H24Cl2N4O2S/c1-16-8-9-17(2)21(12-16)29-25(33)15-35-26-31-30-24(32(26)22-7-5-4-6-18(22)3)14-34-23-11-10-19(27)13-20(23)28/h4-13H,14-15H2,1-3H3,(H,29,33)
InChIKey
XPFUFPRNJLMYMH-UHFFFAOYSA-N
Compound name
2-[[5-[(2,4-dichlorophenoxy)methyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.09973 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.10701 223.8
[M+Na]+ 549.08895 233.6
[M-H]- 525.09245 232.9
[M+NH4]+ 544.13355 229.4
[M+K]+ 565.06289 224.5
[M+H-H2O]+ 509.09699 213.0
[M+HCOO]- 571.09793 229.4
[M+CH3COO]- 585.11358 231.2
[M+Na-2H]- 547.07440 218.9
[M]+ 526.09918 233.1
[M]- 526.10028 233.1
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.