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

55
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

literature stripe

Patent stripe

patents stripe