CID 3072104

Brn 4887163

Structural Information

Molecular Formula
C19H18BrN3O4S
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NC(=NN2)SCC(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C19H18BrN3O4S/c1-25-15-8-12(9-16(26-2)17(15)27-3)18-21-19(23-22-18)28-10-14(24)11-4-6-13(20)7-5-11/h4-9H,10H2,1-3H3,(H,21,22,23)
InChIKey
LLTZKXSAGQIZRZ-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-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

463.02014 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.02742 188.1
[M+Na]+ 486.00936 200.0
[M-H]- 462.01286 196.3
[M+NH4]+ 481.05396 198.8
[M+K]+ 501.98330 187.4
[M+H-H2O]+ 446.01740 185.9
[M+HCOO]- 508.01834 200.9
[M+CH3COO]- 522.03399 223.4
[M+Na-2H]- 483.99481 188.2
[M]+ 463.01959 213.5
[M]- 463.02069 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.