CID 130641224

1934679-94-3

Structural Information

Molecular Formula
C13H12N2O2S
SMILES
C1=CC=C(C=C1)CN2C3=CC=CC=C3NS2(=O)=O
InChI
InChI=1S/C13H12N2O2S/c16-18(17)14-12-8-4-5-9-13(12)15(18)10-11-6-2-1-3-7-11/h1-9,14H,10H2
InChIKey
APFIJQABIAMYSI-UHFFFAOYSA-N
Compound name
3-benzyl-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.06195 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.069226 155.2
[M+Na]+ 283.051168 166.1
[M-H]- 259.054674 159.7
[M+NH4]+ 278.095773 174.2
[M+K]+ 299.025108 160.5
[M+H-H2O]+ 243.059210 148.4
[M+HCOO]- 305.060151 171.1
[M+CH3COO]- 319.075801 167.6
[M+Na-2H]- 281.036616 159.8
[M]+ 260.06140142 156.6
[M]- 260.06249858 156.6
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.