CID 154699888

Ns00117612

Structural Information

Molecular Formula
C13H12O6S
SMILES
C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)O)C(=O)OS(=O)(=O)O
InChI
InChI=1S/C13H12O6S/c1-8(13(15)19-20(16,17)18)9-2-3-11-7-12(14)5-4-10(11)6-9/h2-8,14H,1H3,(H,16,17,18)/t8-/m0/s1
InChIKey
PWQKGXQZPPKRFB-QMMMGPOBSA-N
Compound name
sulfo (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.03546 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.04274 160.6
[M+Na]+ 319.02468 168.1
[M-H]- 295.02818 162.7
[M+NH4]+ 314.06928 175.7
[M+K]+ 334.99862 165.4
[M+H-H2O]+ 279.03272 155.1
[M+HCOO]- 341.03366 173.6
[M+CH3COO]- 355.04931 193.8
[M+Na-2H]- 317.01013 164.4
[M]+ 296.03491 164.9
[M]- 296.03601 164.9
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

No patent data available for this compound.