CID 3043807

Jdl 163

Structural Information

Molecular Formula
C13H10N4O4S
SMILES
CC1=NS(=O)(=O)C2=C(N1C3=CC(=CC=C3)[N+](=O)[O-])C=CN=C2
InChI
InChI=1S/C13H10N4O4S/c1-9-15-22(20,21)13-8-14-6-5-12(13)16(9)10-3-2-4-11(7-10)17(18)19/h2-8H,1H3
InChIKey
GPCZIVVJTHVHNL-UHFFFAOYSA-N
Compound name
3-methyl-4-(3-nitrophenyl)pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.04227 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.04955 165.3
[M+Na]+ 341.03149 175.1
[M-H]- 317.03499 169.9
[M+NH4]+ 336.07609 178.0
[M+K]+ 357.00543 166.2
[M+H-H2O]+ 301.03953 160.7
[M+HCOO]- 363.04047 180.8
[M+CH3COO]- 377.05612 197.2
[M+Na-2H]- 339.01694 174.4
[M]+ 318.04172 166.3
[M]- 318.04282 166.3
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.