CID 501687

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

Structural Information

Molecular Formula
C29H20N6O4S
SMILES
C1=CC=C(C=C1)C2=C(SC3=NN=C(N3N2C(=O)C4=CC=NC=C4)COC5=CC=CC=C5[N+](=O)[O-])C6=CC=CC=C6
InChI
InChI=1S/C29H20N6O4S/c36-28(22-15-17-30-18-16-22)34-26(20-9-3-1-4-10-20)27(21-11-5-2-6-12-21)40-29-32-31-25(33(29)34)19-39-24-14-8-7-13-23(24)35(37)38/h1-18H,19H2
InChIKey
CTKMJBRJXKQHPE-UHFFFAOYSA-N
Compound name
[3-[(2-nitrophenoxy)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

548.12665 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.13393 224.4
[M+Na]+ 571.11587 228.5
[M-H]- 547.11937 234.4
[M+NH4]+ 566.16047 222.6
[M+K]+ 587.08981 216.2
[M+H-H2O]+ 531.12391 214.1
[M+HCOO]- 593.12485 234.5
[M+CH3COO]- 607.14050 240.0
[M+Na-2H]- 569.10132 227.8
[M]+ 548.12610 223.3
[M]- 548.12720 223.3
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.