CID 1046120

442666-19-5

Structural Information

Molecular Formula
C20H22N4OS2
SMILES
CC1=CC(=C(C(=C1)C)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CS3)C
InChI
InChI=1S/C20H22N4OS2/c1-5-8-24-19(16-7-6-9-26-16)22-23-20(24)27-12-17(25)21-18-14(3)10-13(2)11-15(18)4/h5-7,9-11H,1,8,12H2,2-4H3,(H,21,25)
InChIKey
YRQAIEREPKGMEJ-UHFFFAOYSA-N
Compound name
2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.1235 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.13078 193.8
[M+Na]+ 421.11272 205.2
[M-H]- 397.11622 201.6
[M+NH4]+ 416.15732 206.4
[M+K]+ 437.08666 197.2
[M+H-H2O]+ 381.12076 186.1
[M+HCOO]- 443.12170 207.2
[M+CH3COO]- 457.13735 204.2
[M+Na-2H]- 419.09817 188.4
[M]+ 398.12295 201.2
[M]- 398.12405 201.2
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.