CID 3796457

2-{[4-(2,5-dimethylphenyl)-5-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(1-naphthyl)acetamide

Structural Information

Molecular Formula
C28H24N4OS
SMILES
CC1=CC(=C(C=C1)C)N2C(=NN=C2SCC(=O)NC3=CC=CC4=CC=CC=C43)C5=CC=CC=C5
InChI
InChI=1S/C28H24N4OS/c1-19-15-16-20(2)25(17-19)32-27(22-10-4-3-5-11-22)30-31-28(32)34-18-26(33)29-24-14-8-12-21-9-6-7-13-23(21)24/h3-17H,18H2,1-2H3,(H,29,33)
InChIKey
MJXYBARTWORNQC-UHFFFAOYSA-N
Compound name
2-[[4-(2,5-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.16708 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.17436 213.9
[M+Na]+ 487.15630 223.3
[M-H]- 463.15980 224.4
[M+NH4]+ 482.20090 221.0
[M+K]+ 503.13024 213.8
[M+H-H2O]+ 447.16434 202.3
[M+HCOO]- 509.16528 229.5
[M+CH3COO]- 523.18093 222.2
[M+Na-2H]- 485.14175 214.3
[M]+ 464.16653 218.3
[M]- 464.16763 218.3
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.