CID 3041166

2,1,3-benzothia(s iv)diazole-4,7-dione, 5-methyl-

Structural Information

Molecular Formula
C7H4N2O2S
SMILES
CC1=CC(=O)C2=NSN=C2C1=O
InChI
InChI=1S/C7H4N2O2S/c1-3-2-4(10)5-6(7(3)11)9-12-8-5/h2H,1H3
InChIKey
WLLGYTIZXBPKME-UHFFFAOYSA-N
Compound name
5-methyl-2,1,3-benzothiadiazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

179.99934 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.006616 132.7
[M+Na]+ 202.988558 145.2
[M-H]- 178.992064 136.0
[M+NH4]+ 198.033163 154.3
[M+K]+ 218.962498 142.3
[M+H-H2O]+ 162.996600 127.2
[M+HCOO]- 224.997541 150.4
[M+CH3COO]- 239.013191 178.0
[M+Na-2H]- 200.974006 136.3
[M]+ 179.99879142 136.3
[M]- 179.99988858 136.3
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