CID 501699

3-[(2-nitrophenoxy)methyl]-5-(pyridine-4-carbonyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one

Structural Information

Molecular Formula
C17H12N6O5S
SMILES
C1C(=O)N(N2C(=NN=C2S1)COC3=CC=CC=C3[N+](=O)[O-])C(=O)C4=CC=NC=C4
InChI
InChI=1S/C17H12N6O5S/c24-15-10-29-17-20-19-14(9-28-13-4-2-1-3-12(13)23(26)27)21(17)22(15)16(25)11-5-7-18-8-6-11/h1-8H,9-10H2
InChIKey
LNUUSAKLBCZGDN-UHFFFAOYSA-N
Compound name
3-[(2-nitrophenoxy)methyl]-5-(pyridine-4-carbonyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.059 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.06628 189.5
[M+Na]+ 435.04822 195.9
[M-H]- 411.05172 194.4
[M+NH4]+ 430.09282 194.5
[M+K]+ 451.02216 186.6
[M+H-H2O]+ 395.05626 182.9
[M+HCOO]- 457.05720 201.0
[M+CH3COO]- 471.07285 213.8
[M+Na-2H]- 433.03367 194.0
[M]+ 412.05845 189.5
[M]- 412.05955 189.5
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.