CID 557397

3-furfuryl-rhodanine

Structural Information

Molecular Formula
C8H7NO2S2
SMILES
C1C(=O)N(C(=S)S1)CC2=CC=CO2
InChI
InChI=1S/C8H7NO2S2/c10-7-5-13-8(12)9(7)4-6-2-1-3-11-6/h1-3H,4-5H2
InChIKey
POEGXFNVFURMLC-UHFFFAOYSA-N
Compound name
3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

29
Patents

212.99182 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.99910 143.6
[M+Na]+ 235.98104 154.5
[M-H]- 211.98454 150.7
[M+NH4]+ 231.02564 164.6
[M+K]+ 251.95498 152.1
[M+H-H2O]+ 195.98908 139.3
[M+HCOO]- 257.99002 157.3
[M+CH3COO]- 272.00567 157.5
[M+Na-2H]- 233.96649 141.7
[M]+ 212.99127 146.4
[M]- 212.99237 146.4
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.