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]+ 261.06923 155.2
[M+Na]+ 283.05117 166.1
[M-H]- 259.05467 159.7
[M+NH4]+ 278.09577 174.2
[M+K]+ 299.02511 160.5
[M+H-H2O]+ 243.05921 148.4
[M+HCOO]- 305.06015 171.1
[M+CH3COO]- 319.07580 167.6
[M+Na-2H]- 281.03662 159.8
[M]+ 260.06140 156.6
[M]- 260.06250 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.