CID 3072101

Brn 4883227

Structural Information

Molecular Formula
C18H13N3O2S
SMILES
CC1=CC=C(C=C1)C2=CSC3=NC(=NN23)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C18H13N3O2S/c1-11-2-4-12(5-3-11)14-9-24-18-19-17(20-21(14)18)13-6-7-15-16(8-13)23-10-22-15/h2-9H,10H2,1H3
InChIKey
VQDMPSHFCTVHKB-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.07285 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.08013 173.4
[M+Na]+ 358.06207 187.4
[M-H]- 334.06557 185.4
[M+NH4]+ 353.10667 189.4
[M+K]+ 374.03601 184.7
[M+H-H2O]+ 318.07011 168.2
[M+HCOO]- 380.07105 190.7
[M+CH3COO]- 394.08670 187.0
[M+Na-2H]- 356.04752 173.0
[M]+ 335.07230 181.7
[M]- 335.07340 181.7
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.