CID 10683971

Ns00116557

Structural Information

Molecular Formula
C7H6N2O8S
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])COS(=O)(=O)O
InChI
InChI=1S/C7H6N2O8S/c10-8(11)6-2-1-5(4-17-18(14,15)16)7(3-6)9(12)13/h1-3H,4H2,(H,14,15,16)
InChIKey
ZKVQMAQWFWHLEU-UHFFFAOYSA-N
Compound name
(2,4-dinitrophenyl)methyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

277.9845 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.991776 152.6
[M+Na]+ 300.973718 158.1
[M-H]- 276.977224 155.3
[M+NH4]+ 296.018323 165.4
[M+K]+ 316.947658 148.0
[M+H-H2O]+ 260.981760 154.9
[M+HCOO]- 322.982701 171.6
[M+CH3COO]- 336.998351 178.9
[M+Na-2H]- 298.959166 162.1
[M]+ 277.98395142 152.0
[M]- 277.98504858 152.0
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

No patent data available for this compound.