CID 1272974

499124-62-8

Structural Information

Molecular Formula
C23H19N5O3S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC4=C(C=C3)OCO4)C5=CC=NC=C5
InChI
InChI=1S/C23H19N5O3S/c1-15-2-5-18(6-3-15)28-22(16-8-10-24-11-9-16)26-27-23(28)32-13-21(29)25-17-4-7-19-20(12-17)31-14-30-19/h2-12H,13-14H2,1H3,(H,25,29)
InChIKey
NWMSZHBYYFRPHV-UHFFFAOYSA-N
Compound name
N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.12085 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.12813 201.3
[M+Na]+ 468.11007 216.4
[M+NH4]+ 463.15467 207.6
[M+K]+ 484.08401 211.5
[M-H]- 444.11357 210.1
[M+Na-2H]- 466.09552 209.2
[M]+ 445.12030 206.5
[M]- 445.12140 206.5
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.