CID 1552666

618880-64-1

Structural Information

Molecular Formula
C25H17ClF6N4O2S
SMILES
COC1=CC=C(C=C1)C2=NN=C(N2C3=CC=C(C=C3)Cl)SCC(=O)NC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C25H17ClF6N4O2S/c1-38-20-8-2-14(3-9-20)22-34-35-23(36(22)19-6-4-17(26)5-7-19)39-13-21(37)33-18-11-15(24(27,28)29)10-16(12-18)25(30,31)32/h2-12H,13H2,1H3,(H,33,37)
InChIKey
VLZBEPDLTHHTFV-UHFFFAOYSA-N
Compound name
N-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.06647 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.07375 229.4
[M+Na]+ 609.05569 239.6
[M-H]- 585.05919 231.8
[M+NH4]+ 604.10029 231.8
[M+K]+ 625.02963 229.6
[M+H-H2O]+ 569.06373 213.8
[M+HCOO]- 631.06467 231.2
[M+CH3COO]- 645.08032 251.2
[M+Na-2H]- 607.04114 225.8
[M]+ 586.06592 230.0
[M]- 586.06702 230.0
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.