CID 4641588

Phenyl 2,4-dinitrobenzenesulfonate

Structural Information

Molecular Formula
C12H8N2O7S
SMILES
C1=CC=C(C=C1)OS(=O)(=O)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H8N2O7S/c15-13(16)9-6-7-12(11(8-9)14(17)18)22(19,20)21-10-4-2-1-3-5-10/h1-8H
InChIKey
UONNCRCRHHFOAA-UHFFFAOYSA-N
Compound name
phenyl 2,4-dinitrobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

324.00522 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.01250 168.5
[M+Na]+ 346.99444 173.3
[M-H]- 322.99794 175.2
[M+NH4]+ 342.03904 179.7
[M+K]+ 362.96838 162.2
[M+H-H2O]+ 307.00248 169.0
[M+HCOO]- 369.00342 188.4
[M+CH3COO]- 383.01907 190.4
[M+Na-2H]- 344.97989 178.0
[M]+ 324.00467 167.5
[M]- 324.00577 167.5
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

patents stripe