CID 294720

34522-68-4

Structural Information

Molecular Formula
C13H9Cl2N3O5S
SMILES
C1=CC(=CC=C1C2NC3=CC(=C(C=C3S(=O)(=O)N2O)Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C13H9Cl2N3O5S/c14-9-5-11-12(6-10(9)15)24(22,23)18(21)13(16-11)7-1-3-8(4-2-7)17(19)20/h1-6,13,16,21H
InChIKey
XZZKFXGPAMRYOJ-UHFFFAOYSA-N
Compound name
6,7-dichloro-2-hydroxy-3-(4-nitrophenyl)-3,4-dihydro-1lambda6,2,4-benzothiadiazine 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.964 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.97128 172.8
[M+Na]+ 411.95322 181.8
[M-H]- 387.95672 175.0
[M+NH4]+ 406.99782 184.1
[M+K]+ 427.92716 171.5
[M+H-H2O]+ 371.96126 172.0
[M+HCOO]- 433.96220 175.9
[M+CH3COO]- 447.97785 202.5
[M+Na-2H]- 409.93867 178.4
[M]+ 388.96345 174.2
[M]- 388.96455 174.2
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.