CID 3824455

538337-08-5

Structural Information

Molecular Formula
C23H25ClN4OS
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2CC=C)SCC(=O)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C23H25ClN4OS/c1-5-14-28-21(16-6-8-17(9-7-16)23(2,3)4)26-27-22(28)30-15-20(29)25-19-12-10-18(24)11-13-19/h5-13H,1,14-15H2,2-4H3,(H,25,29)
InChIKey
DKNDGGJFBXFFLE-UHFFFAOYSA-N
Compound name
2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.14377 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.15105 208.9
[M+Na]+ 463.13299 217.2
[M-H]- 439.13649 215.2
[M+NH4]+ 458.17759 217.5
[M+K]+ 479.10693 208.5
[M+H-H2O]+ 423.14103 199.1
[M+HCOO]- 485.14197 217.8
[M+CH3COO]- 499.15762 229.3
[M+Na-2H]- 461.11844 206.4
[M]+ 440.14322 214.7
[M]- 440.14432 214.7
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.