CID 16073053

Chembl213948

Structural Information

Molecular Formula
C22H20N4OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC4=CC=CC=C4C=C3)C
InChI
InChI=1S/C22H20N4OS/c1-15-7-11-20(12-8-15)26-16(2)24-25-22(26)28-14-21(27)23-19-10-9-17-5-3-4-6-18(17)13-19/h3-13H,14H2,1-2H3,(H,23,27)
InChIKey
WMUWXJDIIDFKJG-UHFFFAOYSA-N
Compound name
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.13577 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.14305 192.8
[M+Na]+ 411.12499 203.0
[M-H]- 387.12849 200.6
[M+NH4]+ 406.16959 203.6
[M+K]+ 427.09893 195.0
[M+H-H2O]+ 371.13303 182.7
[M+HCOO]- 433.13397 209.4
[M+CH3COO]- 447.14962 202.8
[M+Na-2H]- 409.11044 194.5
[M]+ 388.13522 197.8
[M]- 388.13632 197.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.