CID 24211059

769143-05-7

Structural Information

Molecular Formula
C22H25N5OS
SMILES
CCN1C(=NN=C1SCC(=O)N/N=C/C2=CC=C(C=C2)C(C)C)C3=CC=CC=C3
InChI
InChI=1S/C22H25N5OS/c1-4-27-21(19-8-6-5-7-9-19)25-26-22(27)29-15-20(28)24-23-14-17-10-12-18(13-11-17)16(2)3/h5-14,16H,4,15H2,1-3H3,(H,24,28)/b23-14+
InChIKey
JBWFCUSJYVUZMQ-OEAKJJBVSA-N
Compound name
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.17798 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.18526 199.4
[M+Na]+ 430.16720 205.7
[M-H]- 406.17070 206.7
[M+NH4]+ 425.21180 208.4
[M+K]+ 446.14114 199.2
[M+H-H2O]+ 390.17524 188.3
[M+HCOO]- 452.17618 216.5
[M+CH3COO]- 466.19183 229.6
[M+Na-2H]- 428.15265 198.1
[M]+ 407.17743 203.5
[M]- 407.17853 203.5
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.