CID 1187857

477331-29-6

Structural Information

Molecular Formula
C24H21N5O4S
SMILES
CCOC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC4=C(C=C3)OCO4)C5=CN=CC=C5
InChI
InChI=1S/C24H21N5O4S/c1-2-31-19-8-6-18(7-9-19)29-23(16-4-3-11-25-13-16)27-28-24(29)34-14-22(30)26-17-5-10-20-21(12-17)33-15-32-20/h3-13H,2,14-15H2,1H3,(H,26,30)
InChIKey
QEFGBCKRUIRYMQ-UHFFFAOYSA-N
Compound name
N-(1,3-benzodioxol-5-yl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.13144 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.13872 208.7
[M+Na]+ 498.12066 223.0
[M+NH4]+ 493.16526 214.2
[M+K]+ 514.09460 218.4
[M-H]- 474.12416 217.0
[M+Na-2H]- 496.10611 215.9
[M]+ 475.13089 213.5
[M]- 475.13199 213.5
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.