CID 3020755

Einecs 287-305-4

Structural Information

Molecular Formula
C17H14O5S
SMILES
C1=CC=C(C(=C1)CC2=C(C=C(C3=CC=CC=C32)S(=O)(=O)O)O)O
InChI
InChI=1S/C17H14O5S/c18-15-8-4-1-5-11(15)9-14-12-6-2-3-7-13(12)17(10-16(14)19)23(20,21)22/h1-8,10,18-19H,9H2,(H,20,21,22)
InChIKey
OWXRZFRVFOVOLU-UHFFFAOYSA-N
Compound name
3-hydroxy-4-[(2-hydroxyphenyl)methyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.05618 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.063456 171.7
[M+Na]+ 353.045398 180.7
[M-H]- 329.048904 176.1
[M+NH4]+ 348.090003 185.1
[M+K]+ 369.019338 174.9
[M+H-H2O]+ 313.053440 165.2
[M+HCOO]- 375.054381 185.0
[M+CH3COO]- 389.070031 199.7
[M+Na-2H]- 351.030846 176.3
[M]+ 330.05563142 174.3
[M]- 330.05672858 174.3
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

No patent data available for this compound.