CID 82098

3-ethylrhodanine

Structural Information

Molecular Formula
C5H7NOS2
SMILES
CCN1C(=O)CSC1=S
InChI
InChI=1S/C5H7NOS2/c1-2-6-4(7)3-9-5(6)8/h2-3H2,1H3
InChIKey
UPCYEFFISUGBRW-UHFFFAOYSA-N
Compound name
3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

1421
Patents

160.9969 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.00418 129.7
[M+Na]+ 183.98612 139.7
[M-H]- 159.98962 132.5
[M+NH4]+ 179.03072 152.1
[M+K]+ 199.96006 136.6
[M+H-H2O]+ 143.99416 125.0
[M+HCOO]- 205.99510 141.7
[M+CH3COO]- 220.01075 174.2
[M+Na-2H]- 181.97157 128.3
[M]+ 160.99635 130.7
[M]- 160.99745 130.7
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