CID 4685711

2-{[5-(2,4-dichlorophenyl)-4-(2-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-isopropyl-n-phenylacetamide

Structural Information

Molecular Formula
C26H24Cl2N4OS
SMILES
CC1=CC=CC=C1N2C(=NN=C2SCC(=O)N(C3=CC=CC=C3)C(C)C)C4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C26H24Cl2N4OS/c1-17(2)31(20-10-5-4-6-11-20)24(33)16-34-26-30-29-25(21-14-13-19(27)15-22(21)28)32(26)23-12-8-7-9-18(23)3/h4-15,17H,16H2,1-3H3
InChIKey
KPMOUBNIPCXNEC-UHFFFAOYSA-N
Compound name
2-[[5-(2,4-dichlorophenyl)-4-(2-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

510.1048 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.11208 218.5
[M+Na]+ 533.09402 226.8
[M-H]- 509.09752 228.5
[M+NH4]+ 528.13862 224.9
[M+K]+ 549.06796 218.7
[M+H-H2O]+ 493.10206 207.5
[M+HCOO]- 555.10300 223.5
[M+CH3COO]- 569.11865 226.0
[M+Na-2H]- 531.07947 213.5
[M]+ 510.10425 226.7
[M]- 510.10535 226.7
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.