CID 483857

3-(2,4-dimethyl(1,3-thiazol-5-yl))-4-butyl-5-{[4-(trifluoromethyl)phenyl]methylthio}-1,2,4-triazoline

Structural Information

Molecular Formula
C19H23F3N4S2
SMILES
CCCCN1C(NN=C1C2=C(N=C(S2)C)C)SCC3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C19H23F3N4S2/c1-4-5-10-26-17(16-12(2)23-13(3)28-16)24-25-18(26)27-11-14-6-8-15(9-7-14)19(20,21)22/h6-9,18,25H,4-5,10-11H2,1-3H3
InChIKey
BNWLIUWRFZYYOX-UHFFFAOYSA-N
Compound name
5-[4-butyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,5-dihydro-1,2,4-triazol-3-yl]-2,4-dimethyl-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

428.13162 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.13890 193.8
[M+Na]+ 451.12084 204.5
[M-H]- 427.12434 194.5
[M+NH4]+ 446.16544 203.7
[M+K]+ 467.09478 195.9
[M+H-H2O]+ 411.12888 184.2
[M+HCOO]- 473.12982 197.4
[M+CH3COO]- 487.14547 222.1
[M+Na-2H]- 449.10629 186.1
[M]+ 428.13107 195.0
[M]- 428.13217 195.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.