CID 177209

89418-01-9

Structural Information

Molecular Formula
C6H6N2O6S
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])N)OS(=O)(=O)O
InChI
InChI=1S/C6H6N2O6S/c7-5-3-4(8(9)10)1-2-6(5)14-15(11,12)13/h1-3H,7H2,(H,11,12,13)
InChIKey
HFJGSJDCVJCSMJ-UHFFFAOYSA-N
Compound name
(2-amino-4-nitrophenyl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

141
Patents

233.99466 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.00194 140.2
[M+Na]+ 256.98388 147.6
[M-H]- 232.98738 142.7
[M+NH4]+ 252.02848 156.0
[M+K]+ 272.95782 141.1
[M+H-H2O]+ 216.99192 138.7
[M+HCOO]- 278.99286 159.7
[M+CH3COO]- 293.00851 177.9
[M+Na-2H]- 254.96933 147.6
[M]+ 233.99411 139.9
[M]- 233.99521 139.9
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

patents stripe