CID 101332

Benzenesulfonic acid, p-bromo-, p-nitrophenyl ester

Structural Information

Molecular Formula
C12H8BrNO5S
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OS(=O)(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C12H8BrNO5S/c13-9-1-7-12(8-2-9)20(17,18)19-11-5-3-10(4-6-11)14(15)16/h1-8H
InChIKey
JTDCQHDVMWJUEB-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) 4-bromobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

356.93066 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.93794 160.2
[M+Na]+ 379.91988 170.9
[M-H]- 355.92338 169.9
[M+NH4]+ 374.96448 176.2
[M+K]+ 395.89382 155.4
[M+H-H2O]+ 339.92792 163.1
[M+HCOO]- 401.92886 178.1
[M+CH3COO]- 415.94451 197.6
[M+Na-2H]- 377.90533 169.2
[M]+ 356.93011 181.1
[M]- 356.93121 181.1
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.