CID 462654

Chembl90817

Structural Information

Molecular Formula
C13H13NO3S2
SMILES
C1=CC=C(C(=C1)C(=O)NCC2=CC=C(SS2)CO)O
InChI
InChI=1S/C13H13NO3S2/c15-8-10-6-5-9(18-19-10)7-14-13(17)11-3-1-2-4-12(11)16/h1-6,15-16H,7-8H2,(H,14,17)
InChIKey
OFRHHZNCZRDVLC-UHFFFAOYSA-N
Compound name
2-hydroxy-N-[[6-(hydroxymethyl)dithiin-3-yl]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

295.0337 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.04098 160.8
[M+Na]+ 318.02292 166.5
[M-H]- 294.02642 164.0
[M+NH4]+ 313.06752 174.7
[M+K]+ 333.99686 160.1
[M+H-H2O]+ 278.03096 154.0
[M+HCOO]- 340.03190 170.9
[M+CH3COO]- 354.04755 195.6
[M+Na-2H]- 316.00837 161.6
[M]+ 295.03315 160.4
[M]- 295.03425 160.4
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.