CID 501685

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

Structural Information

Molecular Formula
C29H21N5OS
SMILES
C1=CC=C(C=C1)CC2=NN=C3N2N(C(=C(S3)C4=CC=CC=C4)C5=CC=CC=C5)C(=O)C6=CC=NC=C6
InChI
InChI=1S/C29H21N5OS/c35-28(24-16-18-30-19-17-24)34-26(22-12-6-2-7-13-22)27(23-14-8-3-9-15-23)36-29-32-31-25(33(29)34)20-21-10-4-1-5-11-21/h1-19H,20H2
InChIKey
PDHLAENEADPGKH-UHFFFAOYSA-N
Compound name
(3-benzyl-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

487.14667 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.15395 216.6
[M+Na]+ 510.13589 224.7
[M-H]- 486.13939 226.3
[M+NH4]+ 505.18049 219.0
[M+K]+ 526.10983 214.3
[M+H-H2O]+ 470.14393 202.8
[M+HCOO]- 532.14487 226.4
[M+CH3COO]- 546.16052 222.8
[M+Na-2H]- 508.12134 216.4
[M]+ 487.14612 216.5
[M]- 487.14722 216.5
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.