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 213.5
[M+Na]+ 512.13628 220.1
[M-H]- 488.13978 223.0
[M+NH4]+ 507.18088 214.8
[M+K]+ 528.11022 215.7
[M+H-H2O]+ 472.14432 201.6
[M+HCOO]- 534.14526 223.7
[M+CH3COO]- 548.16091 220.3
[M+Na-2H]- 510.12173 214.1
[M]+ 489.14651 217.9
[M]- 489.14761 217.9
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.