CID 184679

(2s)-2-[6-(sulfooxy)naphthalen-2-yl]propanoic acid

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

296.03546 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.042736 160.4
[M+Na]+ 319.024678 167.8
[M-H]- 295.028184 162.4
[M+NH4]+ 314.069283 175.4
[M+K]+ 334.998618 165.0
[M+H-H2O]+ 279.032720 154.8
[M+HCOO]- 341.033661 173.3
[M+CH3COO]- 355.049311 194.4
[M+Na-2H]- 317.010126 164.2
[M]+ 296.03491142 164.7
[M]- 296.03600858 164.7
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