CID 385828

Nsc677222

Structural Information

Molecular Formula
C14H12O4S
SMILES
C1=CC=C(C(=C1)C(=O)O)SCC2=C(C=CC(=C2)O)O
InChI
InChI=1S/C14H12O4S/c15-10-5-6-12(16)9(7-10)8-19-13-4-2-1-3-11(13)14(17)18/h1-7,15-16H,8H2,(H,17,18)
InChIKey
PVFLSKPRENQKJV-UHFFFAOYSA-N
Compound name
2-[(2,5-dihydroxyphenyl)methylsulfanyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

276.04562 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.05290 158.9
[M+Na]+ 299.03484 166.5
[M-H]- 275.03834 162.1
[M+NH4]+ 294.07944 173.4
[M+K]+ 315.00878 161.2
[M+H-H2O]+ 259.04288 152.4
[M+HCOO]- 321.04382 173.6
[M+CH3COO]- 335.05947 190.2
[M+Na-2H]- 297.02029 159.8
[M]+ 276.04507 160.2
[M]- 276.04617 160.2
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.