CID 493629

3866-81-7

Structural Information

Molecular Formula
C14H12N2O3S
SMILES
C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3NS2(=O)=O
InChI
InChI=1S/C14H12N2O3S/c17-14-12-8-4-5-9-13(12)15-20(18,19)16(14)10-11-6-2-1-3-7-11/h1-9,15H,10H2
InChIKey
KJGZYYOOLJUWKX-UHFFFAOYSA-N
Compound name
3-benzyl-2,2-dioxo-1H-2lambda6,1,3-benzothiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

288.05685 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.06413 161.5
[M+Na]+ 311.04607 171.5
[M-H]- 287.04957 165.3
[M+NH4]+ 306.09067 177.1
[M+K]+ 327.02001 165.5
[M+H-H2O]+ 271.05411 153.6
[M+HCOO]- 333.05505 174.8
[M+CH3COO]- 347.07070 172.6
[M+Na-2H]- 309.03152 167.0
[M]+ 288.05630 161.7
[M]- 288.05740 161.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.