CID 5831412

5-(4-chloro-3-hydroxy-alpha-methylbenzylidene)rhodanine

Structural Information

Molecular Formula
C11H8ClNO2S2
SMILES
C/C(=C\1/C(=O)NC(=S)S1)/C2=CC(=C(C=C2)Cl)O
InChI
InChI=1S/C11H8ClNO2S2/c1-5(9-10(15)13-11(16)17-9)6-2-3-7(12)8(14)4-6/h2-4,14H,1H3,(H,13,15,16)/b9-5+
InChIKey
LMXHQXJTJXHYKD-WEVVVXLNSA-N
Compound name
(5E)-5-[1-(4-chloro-3-hydroxyphenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.9685 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.97578 158.7
[M+Na]+ 307.95772 168.6
[M-H]- 283.96122 162.2
[M+NH4]+ 303.00232 175.7
[M+K]+ 323.93166 160.5
[M+H-H2O]+ 267.96576 154.8
[M+HCOO]- 329.96670 162.5
[M+CH3COO]- 343.98235 189.9
[M+Na-2H]- 305.94317 154.2
[M]+ 284.96795 158.5
[M]- 284.96905 158.5
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.