CID 1985299

575469-20-4

Structural Information

Molecular Formula
C24H23N5O2S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)OCC3=CC=CC=C3)C4=CN=CC=C4
InChI
InChI=1S/C24H23N5O2S/c1-2-29-23(19-9-6-14-25-15-19)27-28-24(29)32-17-22(30)26-20-10-12-21(13-11-20)31-16-18-7-4-3-5-8-18/h3-15H,2,16-17H2,1H3,(H,26,30)
InChIKey
XLVSZMBIHXTXBN-UHFFFAOYSA-N
Compound name
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.15726 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.16454 204.8
[M+Na]+ 468.14648 211.8
[M-H]- 444.14998 212.6
[M+NH4]+ 463.19108 209.9
[M+K]+ 484.12042 203.9
[M+H-H2O]+ 428.15452 192.6
[M+HCOO]- 490.15546 219.7
[M+CH3COO]- 504.17111 212.5
[M+Na-2H]- 466.13193 205.1
[M]+ 445.15671 208.7
[M]- 445.15781 208.7
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.