CID 121929

79987-38-5

Structural Information

Molecular Formula
C9H11N3O2S
SMILES
CC1=NS(=O)(=O)C2=C(N1)C=C(C=C2)CN
InChI
InChI=1S/C9H11N3O2S/c1-6-11-8-4-7(5-10)2-3-9(8)15(13,14)12-6/h2-4H,5,10H2,1H3,(H,11,12)
InChIKey
LBSXFXZKPFLDPO-UHFFFAOYSA-N
Compound name
(3-methyl-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-6-yl)methanamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

26
References

1
Patents

225.0572 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.064476 144.0
[M+Na]+ 248.046418 154.9
[M-H]- 224.049924 144.8
[M+NH4]+ 243.091023 162.4
[M+K]+ 264.020358 149.9
[M+H-H2O]+ 208.054460 138.1
[M+HCOO]- 270.055401 158.9
[M+CH3COO]- 284.071051 185.7
[M+Na-2H]- 246.031866 150.0
[M]+ 225.05665142 144.2
[M]- 225.05774858 144.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe