CID 3072116

Brn 4885571

Structural Information

Molecular Formula
C18H13N3O3S
SMILES
COC1=CC=C(C=C1)C2=CSC3=NN=C(N23)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C18H13N3O3S/c1-22-13-5-2-11(3-6-13)14-9-25-18-20-19-17(21(14)18)12-4-7-15-16(8-12)24-10-23-15/h2-9H,10H2,1H3
InChIKey
ROXIQNCJQJRGQE-UHFFFAOYSA-N
Compound name
3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.06775 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.07503 175.2
[M+Na]+ 374.05697 191.1
[M+NH4]+ 369.10157 184.0
[M+K]+ 390.03091 188.0
[M-H]- 350.06047 182.9
[M+Na-2H]- 372.04242 181.7
[M]+ 351.06720 180.4
[M]- 351.06830 180.4
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.