CID 412623

3-hydroxy-4-sulfo-2-naphthoic acid

Structural Information

Molecular Formula
C11H8O6S
SMILES
C1=CC=C2C(=C1)C=C(C(=C2S(=O)(=O)O)O)C(=O)O
InChI
InChI=1S/C11H8O6S/c12-9-8(11(13)14)5-6-3-1-2-4-7(6)10(9)18(15,16)17/h1-5,12H,(H,13,14)(H,15,16,17)
InChIKey
YWDMJJYGCZNXGG-UHFFFAOYSA-N
Compound name
3-hydroxy-4-sulfonaphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

268.00415 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.01143 151.6
[M+Na]+ 290.99337 160.7
[M-H]- 266.99687 152.9
[M+NH4]+ 286.03797 167.5
[M+K]+ 306.96731 156.9
[M+H-H2O]+ 251.00141 146.8
[M+HCOO]- 313.00235 164.7
[M+CH3COO]- 327.01800 186.6
[M+Na-2H]- 288.97882 156.4
[M]+ 268.00360 154.5
[M]- 268.00470 154.5
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

patents stripe