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

literature stripe

Patent stripe

patents stripe