CID 501689

[3-[(4-methylphenoxy)methyl]-6,7-diphenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-(4-pyridyl)methanone

Structural Information

Molecular Formula
C30H23N5O2S
SMILES
CC1=CC=C(C=C1)OCC2=NN=C3N2N(C(=C(S3)C4=CC=CC=C4)C5=CC=CC=C5)C(=O)C6=CC=NC=C6
InChI
InChI=1S/C30H23N5O2S/c1-21-12-14-25(15-13-21)37-20-26-32-33-30-34(26)35(29(36)24-16-18-31-19-17-24)27(22-8-4-2-5-9-22)28(38-30)23-10-6-3-7-11-23/h2-19H,20H2,1H3
InChIKey
JDNVEUHLLYZHQS-UHFFFAOYSA-N
Compound name
[3-[(4-methylphenoxy)methyl]-6,7-diphenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-pyridin-4-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

517.1572 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.16448 224.4
[M+Na]+ 540.14642 232.4
[M-H]- 516.14992 234.4
[M+NH4]+ 535.19102 225.7
[M+K]+ 556.12036 222.7
[M+H-H2O]+ 500.15446 210.5
[M+HCOO]- 562.15540 234.0
[M+CH3COO]- 576.17105 230.3
[M+Na-2H]- 538.13187 223.3
[M]+ 517.15665 226.3
[M]- 517.15775 226.3
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.