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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	278.99178	155.8
[M+Na]+	300.97372	163.0
[M+NH4]+	296.01832	165.5
[M+K]+	316.94766	173.3
[M-H]-	276.97722	152.9
[M+Na-2H]-	298.95917	156.1
[M]+	277.98395	158.5
[M]-	277.98505	158.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.