CID 2006701

2-{[4-amino-5-(3,4-dimethoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(4-phenoxyphenyl)acetamide

Structural Information

Molecular Formula
C24H23N5O4S
SMILES
COC1=C(C=C(C=C1)C2=NN=C(N2N)SCC(=O)NC3=CC=C(C=C3)OC4=CC=CC=C4)OC
InChI
InChI=1S/C24H23N5O4S/c1-31-20-13-8-16(14-21(20)32-2)23-27-28-24(29(23)25)34-15-22(30)26-17-9-11-19(12-10-17)33-18-6-4-3-5-7-18/h3-14H,15,25H2,1-2H3,(H,26,30)
InChIKey
PWULLSQEMUFSED-UHFFFAOYSA-N
Compound name
2-[[4-amino-5-(3,4-dimethoxyphenyl)-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

477.14706 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.15434 211.0
[M+Na]+ 500.13628 217.7
[M-H]- 476.13978 220.3
[M+NH4]+ 495.18088 215.7
[M+K]+ 516.11022 211.6
[M+H-H2O]+ 460.14432 199.3
[M+HCOO]- 522.14526 227.8
[M+CH3COO]- 536.16091 218.7
[M+Na-2H]- 498.12173 210.5
[M]+ 477.14651 216.5
[M]- 477.14761 216.5
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.