CID 3072103

Brn 4884901

Structural Information

Molecular Formula
C19H19N3O4S
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NC(=NN2)SCC(=O)C3=CC=CC=C3
InChI
InChI=1S/C19H19N3O4S/c1-24-15-9-13(10-16(25-2)17(15)26-3)18-20-19(22-21-18)27-11-14(23)12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,20,21,22)
InChIKey
ISBOYNGQECBOFX-UHFFFAOYSA-N
Compound name
1-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.10962 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.116896 189.1
[M+Na]+ 408.098838 197.6
[M-H]- 384.102344 194.6
[M+NH4]+ 403.143443 198.3
[M+K]+ 424.072778 192.3
[M+H-H2O]+ 368.106880 179.5
[M+HCOO]- 430.107821 203.6
[M+CH3COO]- 444.123471 214.8
[M+Na-2H]- 406.084286 187.5
[M]+ 385.10907142 195.9
[M]- 385.11016858 195.9
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.