CID 3072096

Brn 4886863

Structural Information

Molecular Formula
C19H16BrN3O3S
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NN3C(=CSC3=N2)C4=CC=C(C=C4)Br
InChI
InChI=1S/C19H16BrN3O3S/c1-24-15-8-12(9-16(25-2)17(15)26-3)18-21-19-23(22-18)14(10-27-19)11-4-6-13(20)7-5-11/h4-10H,1-3H3
InChIKey
SLUQVEDMAFGEEA-UHFFFAOYSA-N
Compound name
6-(4-bromophenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

445.00958 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.01686 187.5
[M+Na]+ 467.99880 203.6
[M-H]- 444.00230 199.5
[M+NH4]+ 463.04340 203.2
[M+K]+ 483.97274 192.0
[M+H-H2O]+ 428.00684 186.9
[M+HCOO]- 490.00778 204.6
[M+CH3COO]- 504.02343 201.6
[M+Na-2H]- 465.98425 188.6
[M]+ 445.00903 216.2
[M]- 445.01013 216.2
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.