CID 384054

Nsc673179

Structural Information

Molecular Formula
C14H9ClN2O5S
SMILES
CC1=CC2=C(C=C1Cl)S(=O)(=O)OC(=N2)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H9ClN2O5S/c1-8-6-12-13(7-11(8)15)23(20,21)22-14(16-12)9-2-4-10(5-3-9)17(18)19/h2-7H,1H3
InChIKey
FXPROPLOHFMILP-UHFFFAOYSA-N
Compound name
7-chloro-6-methyl-3-(4-nitrophenyl)-2,1lambda6,4-benzoxathiazine 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.99207 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.99935 170.7
[M+Na]+ 374.98129 181.0
[M-H]- 350.98479 178.5
[M+NH4]+ 370.02589 184.4
[M+K]+ 390.95523 173.1
[M+H-H2O]+ 334.98933 168.3
[M+HCOO]- 396.99027 183.3
[M+CH3COO]- 411.00592 201.9
[M+Na-2H]- 372.96674 178.6
[M]+ 351.99152 175.9
[M]- 351.99262 175.9
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.