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
1
Annotation Hits

1
References

1
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

literature stripe

Patent stripe

patents stripe