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]+ 386.11690 189.1
[M+Na]+ 408.09884 197.6
[M-H]- 384.10234 194.6
[M+NH4]+ 403.14344 198.3
[M+K]+ 424.07278 192.3
[M+H-H2O]+ 368.10688 179.5
[M+HCOO]- 430.10782 203.6
[M+CH3COO]- 444.12347 214.8
[M+Na-2H]- 406.08429 187.5
[M]+ 385.10907 195.9
[M]- 385.11017 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.