CID 67127

Einecs 280-719-6

Structural Information

Molecular Formula
C6H7NO7S2
SMILES
C1=C(C=C(C(=C1N)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C6H7NO7S2/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14/h1-2,8H,7H2,(H,9,10,11)(H,12,13,14)
InChIKey
HTYRTGGIOAMLRR-UHFFFAOYSA-N
Compound name
5-amino-4-hydroxybenzene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

958
Patents

268.9664 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.97368 151.0
[M+Na]+ 291.95562 159.1
[M-H]- 267.95912 150.0
[M+NH4]+ 287.00022 164.6
[M+K]+ 307.92956 154.0
[M+H-H2O]+ 251.96366 145.7
[M+HCOO]- 313.96460 159.8
[M+CH3COO]- 327.98025 184.9
[M+Na-2H]- 289.94107 154.7
[M]+ 268.96585 152.0
[M]- 268.96695 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

patents stripe