CID 3842055

2-{[5-(anilinomethyl)-4-(4-chlorophenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(4-fluorophenyl)acetamide

Structural Information

Molecular Formula
C23H19ClFN5OS
SMILES
C1=CC=C(C=C1)NCC2=NN=C(N2C3=CC=C(C=C3)Cl)SCC(=O)NC4=CC=C(C=C4)F
InChI
InChI=1S/C23H19ClFN5OS/c24-16-6-12-20(13-7-16)30-21(14-26-18-4-2-1-3-5-18)28-29-23(30)32-15-22(31)27-19-10-8-17(25)9-11-19/h1-13,26H,14-15H2,(H,27,31)
InChIKey
MJXZWPFTBLPQEP-UHFFFAOYSA-N
Compound name
2-[[5-(anilinomethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.0983 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.10558 205.7
[M+Na]+ 490.08752 213.9
[M-H]- 466.09102 213.6
[M+NH4]+ 485.13212 212.2
[M+K]+ 506.06146 204.3
[M+H-H2O]+ 450.09556 193.6
[M+HCOO]- 512.09650 217.4
[M+CH3COO]- 526.11215 213.5
[M+Na-2H]- 488.07297 205.6
[M]+ 467.09775 209.0
[M]- 467.09885 209.0
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.