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]+ 446.128126 202.6
[M+Na]+ 468.110068 211.7
[M-H]- 444.113574 213.8
[M+NH4]+ 463.154673 208.3
[M+K]+ 484.084008 207.5
[M+H-H2O]+ 428.118110 193.1
[M+HCOO]- 490.119051 216.0
[M+CH3COO]- 504.134701 211.7
[M+Na-2H]- 466.095516 201.5
[M]+ 445.12030142 207.9
[M]- 445.12139858 207.9
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.