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 208.3
[M+Na]+ 504.08432 216.6
[M-H]- 480.08782 210.7
[M+NH4]+ 499.12892 214.7
[M+K]+ 520.05826 206.9
[M+H-H2O]+ 464.09236 195.8
[M+HCOO]- 526.09330 215.9
[M+CH3COO]- 540.10895 236.3
[M+Na-2H]- 502.06977 206.5
[M]+ 481.09455 210.0
[M]- 481.09565 210.0
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.