CID 135428253

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

Structural Information

Molecular Formula
C14H11Cl2N3O2S
SMILES
C1=CC=C2C(=C1)C(=NCC3=CC(=C(C=C3)Cl)Cl)NN=S2(=O)O
InChI
InChI=1S/C14H11Cl2N3O2S/c15-11-6-5-9(7-12(11)16)8-17-14-10-3-1-2-4-13(10)22(20,21)19-18-14/h1-7H,8H2,(H,17,18)(H,19,20,21)
InChIKey
RIMIBIJJRRMJBJ-UHFFFAOYSA-N
Compound name
N-[(3,4-dichlorophenyl)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

354.9949 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.00218 169.8
[M+Na]+ 377.98412 181.5
[M-H]- 353.98762 173.5
[M+NH4]+ 373.02872 184.4
[M+K]+ 393.95806 173.4
[M+H-H2O]+ 337.99216 163.5
[M+HCOO]- 399.99310 175.7
[M+CH3COO]- 414.00875 180.3
[M+Na-2H]- 375.96957 175.3
[M]+ 354.99435 173.7
[M]- 354.99545 173.7
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.