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]+ 460.085646 205.6
[M+Na]+ 482.067588 217.3
[M-H]- 458.071094 211.4
[M+NH4]+ 477.112193 213.6
[M+K]+ 498.041528 206.7
[M+H-H2O]+ 442.075630 192.3
[M+HCOO]- 504.076571 212.1
[M+CH3COO]- 518.092221 213.9
[M+Na-2H]- 480.053036 202.9
[M]+ 459.07782142 207.9
[M]- 459.07891858 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.