CID 750248

1-(phenylsulfonyl)-1h-benzotriazole

Structural Information

Molecular Formula
C12H9N3O2S
SMILES
C1=CC=C(C=C1)S(=O)(=O)N2C3=CC=CC=C3N=N2
InChI
InChI=1S/C12H9N3O2S/c16-18(17,10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)13-14-15/h1-9H
InChIKey
ZMGFTNXUMSRNMD-UHFFFAOYSA-N
Compound name
1-(benzenesulfonyl)benzotriazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

54
Patents

259.04153 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.04881 155.8
[M+Na]+ 282.03075 168.2
[M-H]- 258.03425 160.9
[M+NH4]+ 277.07535 172.0
[M+K]+ 298.00469 163.2
[M+H-H2O]+ 242.03879 148.1
[M+HCOO]- 304.03973 173.3
[M+CH3COO]- 318.05538 168.8
[M+Na-2H]- 280.01620 163.0
[M]+ 259.04098 160.4
[M]- 259.04208 160.4
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.