CID 11616111

Jnj-26489112

Structural Information

Molecular Formula
C9H11ClN2O4S
SMILES
C1[C@@H](OC2=C(O1)C=C(C=C2)Cl)CNS(=O)(=O)N
InChI
InChI=1S/C9H11ClN2O4S/c10-6-1-2-8-9(3-6)15-5-7(16-8)4-12-17(11,13)14/h1-3,7,12H,4-5H2,(H2,11,13,14)/t7-/m0/s1
InChIKey
KXSAIQPPGSSNKX-ZETCQYMHSA-N
Compound name
(2S)-6-chloro-2-[(sulfamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

222
Patents

278.01282 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.020096 155.1
[M+Na]+ 301.002038 163.3
[M-H]- 277.005544 160.5
[M+NH4]+ 296.046643 170.1
[M+K]+ 316.975978 161.3
[M+H-H2O]+ 261.010080 150.1
[M+HCOO]- 323.011021 166.3
[M+CH3COO]- 337.026671 196.4
[M+Na-2H]- 298.987486 162.6
[M]+ 278.01227142 158.5
[M]- 278.01336858 158.5
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