CID 1579609

3-(4-chlorophenyl)-4-(4-methylphenyl)-5-{[3-(trifluoromethyl)benzyl]sulfanyl}-4h-1,2,4-triazole

Structural Information

Molecular Formula
C23H17ClF3N3S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC3=CC(=CC=C3)C(F)(F)F)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H17ClF3N3S/c1-15-5-11-20(12-6-15)30-21(17-7-9-19(24)10-8-17)28-29-22(30)31-14-16-3-2-4-18(13-16)23(25,26)27/h2-13H,14H2,1H3
InChIKey
CQAFFWXJXQMQJV-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-4-(4-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.07837 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.08565 205.6
[M+Na]+ 482.06759 217.3
[M-H]- 458.07109 211.4
[M+NH4]+ 477.11219 213.6
[M+K]+ 498.04153 206.7
[M+H-H2O]+ 442.07563 192.3
[M+HCOO]- 504.07657 212.1
[M+CH3COO]- 518.09222 213.9
[M+Na-2H]- 480.05304 202.9
[M]+ 459.07782 207.9
[M]- 459.07892 207.9
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.