CID 1273481

499125-79-0

Structural Information

Molecular Formula
C23H19Cl2N5O2S
SMILES
CCOC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=CC(=C3)Cl)Cl)C4=CN=CC=C4
InChI
InChI=1S/C23H19Cl2N5O2S/c1-2-32-18-8-6-17(7-9-18)30-22(15-4-3-11-26-13-15)28-29-23(30)33-14-21(31)27-20-12-16(24)5-10-19(20)25/h3-13H,2,14H2,1H3,(H,27,31)
InChIKey
QJEUSWWXFYPGQX-UHFFFAOYSA-N
Compound name
N-(2,5-dichlorophenyl)-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

499.06366 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.07094 211.9
[M+Na]+ 522.05288 221.5
[M-H]- 498.05638 219.6
[M+NH4]+ 517.09748 216.8
[M+K]+ 538.02682 212.6
[M+H-H2O]+ 482.06092 200.4
[M+HCOO]- 544.06186 217.3
[M+CH3COO]- 558.07751 219.3
[M+Na-2H]- 520.03833 210.0
[M]+ 499.06311 219.7
[M]- 499.06421 219.7
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.