CID 8069775

93073-23-5

Structural Information

Molecular Formula
C17H13ClN4OS
SMILES
COC1=CC=C(C=C1)CC2=NN=C3N2N=C(S3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C17H13ClN4OS/c1-23-14-8-2-11(3-9-14)10-15-19-20-17-22(15)21-16(24-17)12-4-6-13(18)7-5-12/h2-9H,10H2,1H3
InChIKey
FNXWXUUJIQWRSK-UHFFFAOYSA-N
Compound name
6-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.04987 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.05715 180.3
[M+Na]+ 379.03909 194.4
[M-H]- 355.04259 188.0
[M+NH4]+ 374.08369 194.5
[M+K]+ 395.01303 187.2
[M+H-H2O]+ 339.04713 171.5
[M+HCOO]- 401.04807 193.4
[M+CH3COO]- 415.06372 192.3
[M+Na-2H]- 377.02454 180.4
[M]+ 356.04932 189.2
[M]- 356.05042 189.2
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.