CID 458976

5-methoxy-2-nitro-1-phenol-4-sulfonic acid

Structural Information

Molecular Formula
C7H7NO7S
SMILES
COC1=C(C=C(C(=C1)O)[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C7H7NO7S/c1-15-6-3-5(9)4(8(10)11)2-7(6)16(12,13)14/h2-3,9H,1H3,(H,12,13,14)
InChIKey
LSLUXJCLSRFXQQ-UHFFFAOYSA-N
Compound name
4-hydroxy-2-methoxy-5-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.99432 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.00160 144.0
[M+Na]+ 271.98354 152.0
[M-H]- 247.98704 145.9
[M+NH4]+ 267.02814 159.3
[M+K]+ 287.95748 145.6
[M+H-H2O]+ 231.99158 143.1
[M+HCOO]- 293.99252 161.5
[M+CH3COO]- 308.00817 177.5
[M+Na-2H]- 269.96899 150.6
[M]+ 248.99377 145.8
[M]- 248.99487 145.8
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.