CID 3688

22503-72-6

Structural Information

Molecular Formula
C8H9ClN2O2S
SMILES
CC1NC2=C(C=C(C=C2)Cl)S(=O)(=O)N1
InChI
InChI=1S/C8H9ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-5,10-11H,1H3
InChIKey
VZRNTCHTJRLTMU-UHFFFAOYSA-N
Compound name
7-chloro-3-methyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

28
References

348
Patents

232.00732 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.014596 141.6
[M+Na]+ 254.996538 152.7
[M-H]- 231.000044 141.3
[M+NH4]+ 250.041143 160.4
[M+K]+ 270.970478 146.5
[M+H-H2O]+ 215.004580 137.3
[M+HCOO]- 277.005521 148.9
[M+CH3COO]- 291.021171 153.4
[M+Na-2H]- 252.981986 146.7
[M]+ 232.00677142 141.6
[M]- 232.00786858 141.6
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