CID 3278533

2-({4-allyl-5-[(3-chloroanilino)methyl]-4h-1,2,4-triazol-3-yl}sulfanyl)-n-[2-(trifluoromethyl)phenyl]acetamide

Structural Information

Molecular Formula
C21H19ClF3N5OS
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=CC=CC=C2C(F)(F)F)CNC3=CC(=CC=C3)Cl
InChI
InChI=1S/C21H19ClF3N5OS/c1-2-10-30-18(12-26-15-7-5-6-14(22)11-15)28-29-20(30)32-13-19(31)27-17-9-4-3-8-16(17)21(23,24)25/h2-9,11,26H,1,10,12-13H2,(H,27,31)
InChIKey
JCOXSMASBJWQRG-UHFFFAOYSA-N
Compound name
2-[[5-[(3-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.0951 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.10238 203.2
[M+Na]+ 504.08432 211.8
[M+NH4]+ 499.12892 206.2
[M+K]+ 520.05826 205.5
[M-H]- 480.08782 202.5
[M+Na-2H]- 502.06977 208.2
[M]+ 481.09455 204.4
[M]- 481.09565 204.4
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.