CID 2990078

93073-22-4

Structural Information

Molecular Formula
C17H14N4OS
SMILES
COC1=CC=C(C=C1)CC2=NN=C3N2N=C(S3)C4=CC=CC=C4
InChI
InChI=1S/C17H14N4OS/c1-22-14-9-7-12(8-10-14)11-15-18-19-17-21(15)20-16(23-17)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKey
LAKSIHJCMOVJCG-UHFFFAOYSA-N
Compound name
3-[(4-methoxyphenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

322.08884 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.09612 172.6
[M+Na]+ 345.07806 185.5
[M-H]- 321.08156 180.2
[M+NH4]+ 340.12266 187.2
[M+K]+ 361.05200 179.3
[M+H-H2O]+ 305.08610 163.7
[M+HCOO]- 367.08704 190.7
[M+CH3COO]- 381.10269 184.9
[M+Na-2H]- 343.06351 174.1
[M]+ 322.08829 179.3
[M]- 322.08939 179.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe