CID 1187858

477330-75-9

Structural Information

Molecular Formula
C25H23N5O4S
SMILES
CCOC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC4=C(C=C3)OCCO4)C5=CN=CC=C5
InChI
InChI=1S/C25H23N5O4S/c1-2-32-20-8-6-19(7-9-20)30-24(17-4-3-11-26-15-17)28-29-25(30)35-16-23(31)27-18-5-10-21-22(14-18)34-13-12-33-21/h3-11,14-15H,2,12-13,16H2,1H3,(H,27,31)
InChIKey
DSUASAMWURZSDJ-UHFFFAOYSA-N
Compound name
N-(2,3-dihydro-1,4-benzodioxin-6-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

489.14706 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.15434 213.2
[M+Na]+ 512.13628 228.3
[M+NH4]+ 507.18088 218.7
[M+K]+ 528.11022 221.2
[M-H]- 488.13978 222.1
[M+Na-2H]- 510.12173 221.1
[M]+ 489.14651 218.4
[M]- 489.14761 218.4
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.