CID 218276

Brn 1029934

Structural Information

Molecular Formula
C15H13N3O4S
SMILES
CN1C(=NCC2=CC=CC=C2S1(=O)=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C15H13N3O4S/c1-17-15(11-6-8-13(9-7-11)18(19)20)16-10-12-4-2-3-5-14(12)23(17,21)22/h2-9H,10H2,1H3
InChIKey
JVYDWOYHXBAKPW-UHFFFAOYSA-N
Compound name
2-methyl-3-(4-nitrophenyl)-5H-1lambda6,2,4-benzothiadiazepine 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.06268 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.06996 175.0
[M+Na]+ 354.05190 182.2
[M-H]- 330.05540 181.5
[M+NH4]+ 349.09650 187.5
[M+K]+ 370.02584 178.7
[M+H-H2O]+ 314.05994 170.5
[M+HCOO]- 376.06088 190.5
[M+CH3COO]- 390.07653 200.8
[M+Na-2H]- 352.03735 181.3
[M]+ 331.06213 172.9
[M]- 331.06323 172.9
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.