CID 462655

Chembl88116

Structural Information

Molecular Formula
C13H14N2O3S2
SMILES
C1=CC=C(C(=C1)NC(=O)NCC2=CC=C(SS2)CO)O
InChI
InChI=1S/C13H14N2O3S2/c16-8-10-6-5-9(19-20-10)7-14-13(18)15-11-3-1-2-4-12(11)17/h1-6,16-17H,7-8H2,(H2,14,15,18)
InChIKey
CLINJTSTYDVADT-UHFFFAOYSA-N
Compound name
1-[[6-(hydroxymethyl)dithiin-3-yl]methyl]-3-(2-hydroxyphenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.0446 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.05188 163.3
[M+Na]+ 333.03382 168.1
[M-H]- 309.03732 166.2
[M+NH4]+ 328.07842 176.2
[M+K]+ 349.00776 161.5
[M+H-H2O]+ 293.04186 156.0
[M+HCOO]- 355.04280 174.3
[M+CH3COO]- 369.05845 200.1
[M+Na-2H]- 331.01927 165.0
[M]+ 310.04405 162.0
[M]- 310.04515 162.0
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.