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]+ 297.042736 160.6
[M+Na]+ 319.024678 168.1
[M-H]- 295.028184 162.7
[M+NH4]+ 314.069283 175.7
[M+K]+ 334.998618 165.4
[M+H-H2O]+ 279.032720 155.1
[M+HCOO]- 341.033661 173.6
[M+CH3COO]- 355.049311 193.8
[M+Na-2H]- 317.010126 164.4
[M]+ 296.03491142 164.9
[M]- 296.03600858 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.