CID 136138039

1311314-60-9

Structural Information

Molecular Formula
C8H6N4O2S
SMILES
C1=CC=C2C(=C1)N3C(=NC=N3)NS2(=O)=O
InChI
InChI=1S/C8H6N4O2S/c13-15(14)7-4-2-1-3-6(7)12-8(11-15)9-5-10-12/h1-5H,(H,9,10,11)
InChIKey
KVUKFMLHDLSLSM-UHFFFAOYSA-N
Compound name
4H-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazine 5,5-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.02115 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.02843 142.7
[M+Na]+ 245.01037 155.9
[M-H]- 221.01387 142.7
[M+NH4]+ 240.05497 161.7
[M+K]+ 260.98431 151.1
[M+H-H2O]+ 205.01841 136.0
[M+HCOO]- 267.01935 156.0
[M+CH3COO]- 281.03500 155.3
[M+Na-2H]- 242.99582 150.1
[M]+ 222.02060 144.8
[M]- 222.02170 144.8
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.