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
1
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]+ 278.99178 152.6
[M+Na]+ 300.97372 158.1
[M-H]- 276.97722 155.3
[M+NH4]+ 296.01832 165.4
[M+K]+ 316.94766 148.0
[M+H-H2O]+ 260.98176 154.9
[M+HCOO]- 322.98270 171.6
[M+CH3COO]- 336.99835 178.9
[M+Na-2H]- 298.95917 162.1
[M]+ 277.98395 152.0
[M]- 277.98505 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.