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]+ 282.06958 161.0
[M+Na]+ 304.05152 175.9
[M-H]- 280.05502 168.3
[M+NH4]+ 299.09612 180.2
[M+K]+ 320.02546 170.3
[M+H-H2O]+ 264.05956 154.0
[M+HCOO]- 326.06050 181.0
[M+CH3COO]- 340.07615 175.1
[M+Na-2H]- 302.03697 165.3
[M]+ 281.06175 169.6
[M]- 281.06285 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.