CID 116790

70661-86-8

Structural Information

Molecular Formula

C₇H₇N₃O₂S

SMILES

CC1=NS(=O)(=O)C2=C(N1)N=CC=C2

InChI

InChI=1S/C7H7N3O2S/c1-5-9-7-6(3-2-4-8-7)13(11,12)10-5/h2-4H,1H3,(H,8,9,10)

InChIKey

BTHSSYLQNVNWJG-UHFFFAOYSA-N

Compound name

3-methyl-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 197.0259 Da
Monoisotopic Mass: -0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	198.03318	136.2
[M+Na]+	220.01512	148.1
[M-H]-	196.01862	136.3
[M+NH4]+	215.05972	154.8
[M+K]+	235.98906	143.9
[M+H-H2O]+	180.02316	129.9
[M+HCOO]-	242.02410	150.2
[M+CH3COO]-	256.03975	149.0
[M+Na-2H]-	218.00057	144.0
[M]+	197.02535	137.4
[M]-	197.02645	137.4

Literature stripe

literature stripe

Patent stripe

patents stripe