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 220.0
[M+Na]+ 556.07922 229.4
[M-H]- 532.08272 224.6
[M+NH4]+ 551.12382 222.9
[M+K]+ 572.05316 219.8
[M+H-H2O]+ 516.08726 205.9
[M+HCOO]- 578.08820 225.4
[M+CH3COO]- 592.10385 226.1
[M+Na-2H]- 554.06467 217.9
[M]+ 533.08945 223.8
[M]- 533.09055 223.8
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.