CID 135461446

4-((4-chlorobenzyl)amino)-1.lambda.~4~,2,3-benzothiadiazin-1-ol 1-oxide

Structural Information

Molecular Formula
C14H12ClN3O2S
SMILES
C1=CC=C2C(=C1)C(=NCC3=CC=C(C=C3)Cl)NN=S2(=O)O
InChI
InChI=1S/C14H12ClN3O2S/c15-11-7-5-10(6-8-11)9-16-14-12-3-1-2-4-13(12)21(19,20)18-17-14/h1-8H,9H2,(H,16,17)(H,18,19,20)
InChIKey
ZGYSIEFAKIVBDN-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-2-hydroxy-2-oxo-2lambda6-thia-3,4-diazabicyclo[4.4.0]deca-1(10),2,6,8-tetraen-5-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.03387 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.04115 165.7
[M+Na]+ 344.02309 176.5
[M-H]- 320.02659 169.7
[M+NH4]+ 339.06769 180.9
[M+K]+ 359.99703 168.9
[M+H-H2O]+ 304.03113 158.4
[M+HCOO]- 366.03207 176.6
[M+CH3COO]- 380.04772 176.6
[M+Na-2H]- 342.00854 172.5
[M]+ 321.03332 168.0
[M]- 321.03442 168.0
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.