CID 374743

Nsc652935

Structural Information

Molecular Formula
C15H11N3OS
SMILES
COC1=CC=C(C=C1)C2=NN=C3N2SC4=CC=CC=C43
InChI
InChI=1S/C15H11N3OS/c1-19-11-8-6-10(7-9-11)14-16-17-15-12-4-2-3-5-13(12)20-18(14)15/h2-9H,1H3
InChIKey
DMHJRZOMTQNIPB-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2]benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.0623 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.069576 161.0
[M+Na]+ 304.051518 175.9
[M-H]- 280.055024 168.3
[M+NH4]+ 299.096123 180.2
[M+K]+ 320.025458 170.3
[M+H-H2O]+ 264.059560 154.0
[M+HCOO]- 326.060501 181.0
[M+CH3COO]- 340.076151 175.1
[M+Na-2H]- 302.036966 165.3
[M]+ 281.06175142 169.6
[M]- 281.06284858 169.6
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.