CID 501691

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

Structural Information

Molecular Formula
C33H23N5O2S
SMILES
C1=CC=C(C=C1)C2=C(SC3=NN=C(N3N2C(=O)C4=CC=NC=C4)COC5=CC6=CC=CC=C6C=C5)C7=CC=CC=C7
InChI
InChI=1S/C33H23N5O2S/c39-32(26-17-19-34-20-18-26)38-30(24-10-3-1-4-11-24)31(25-12-5-2-6-13-25)41-33-36-35-29(37(33)38)22-40-28-16-15-23-9-7-8-14-27(23)21-28/h1-21H,22H2
InChIKey
VPMZYJMQQAZCGA-UHFFFAOYSA-N
Compound name
[3-(naphthalen-2-yloxymethyl)-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

553.1572 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.16448 230.9
[M+Na]+ 576.14642 239.3
[M-H]- 552.14992 241.4
[M+NH4]+ 571.19102 231.2
[M+K]+ 592.12036 228.8
[M+H-H2O]+ 536.15446 216.3
[M+HCOO]- 598.15540 240.1
[M+CH3COO]- 612.17105 236.1
[M+Na-2H]- 574.13187 232.1
[M]+ 553.15665 233.2
[M]- 553.15775 233.2
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.