CID 2060514

763106-44-1

Structural Information

Molecular Formula
C22H18ClN5O2S
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)CSC3=NN=C(N3N)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C22H18ClN5O2S/c23-16-6-4-5-15(13-16)21-26-27-22(28(21)24)31-14-20(29)25-17-9-11-19(12-10-17)30-18-7-2-1-3-8-18/h1-13H,14,24H2,(H,25,29)
InChIKey
MBTPWJRVQDKLDW-UHFFFAOYSA-N
Compound name
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.08698 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.09426 202.5
[M+Na]+ 474.07620 210.9
[M-H]- 450.07970 211.7
[M+NH4]+ 469.12080 209.4
[M+K]+ 490.05014 202.5
[M+H-H2O]+ 434.08424 191.7
[M+HCOO]- 496.08518 215.2
[M+CH3COO]- 510.10083 210.9
[M+Na-2H]- 472.06165 202.8
[M]+ 451.08643 206.8
[M]- 451.08753 206.8
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.