CID 4106425

15174-03-5

Structural Information

Molecular Formula
C12H8N2O8S
SMILES
C1=CC=C(C=C1)S(=O)(=O)OC2=CC(=C(C(=C2)[N+](=O)[O-])O)[N+](=O)[O-]
InChI
InChI=1S/C12H8N2O8S/c15-12-10(13(16)17)6-8(7-11(12)14(18)19)22-23(20,21)9-4-2-1-3-5-9/h1-7,15H
InChIKey
ZVNDMFZPASSEPP-UHFFFAOYSA-N
Compound name
(4-hydroxy-3,5-dinitrophenyl) benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.00012 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.00740 169.8
[M+Na]+ 362.98934 174.5
[M-H]- 338.99284 175.4
[M+NH4]+ 358.03394 179.7
[M+K]+ 378.96328 163.2
[M+H-H2O]+ 322.99738 170.5
[M+HCOO]- 384.99832 188.4
[M+CH3COO]- 399.01397 191.0
[M+Na-2H]- 360.97479 179.1
[M]+ 339.99957 168.7
[M]- 340.00067 168.7
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.