CID 1417580

477330-00-0

Structural Information

Molecular Formula
C24H19ClF3N5O2S
SMILES
CCOC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=CC(=C3)C(F)(F)F)Cl)C4=CN=CC=C4
InChI
InChI=1S/C24H19ClF3N5O2S/c1-2-35-18-8-6-17(7-9-18)33-22(15-4-3-11-29-13-15)31-32-23(33)36-14-21(34)30-20-12-16(24(26,27)28)5-10-19(20)25/h3-13H,2,14H2,1H3,(H,30,34)
InChIKey
ZXGCVQOBICXBLJ-UHFFFAOYSA-N
Compound name
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.09 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.09728 216.1
[M+Na]+ 556.07922 227.4
[M+NH4]+ 551.12382 219.0
[M+K]+ 572.05316 220.6
[M-H]- 532.08272 216.9
[M+Na-2H]- 554.06467 223.1
[M]+ 533.08945 218.3
[M]- 533.09055 218.3
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.