CID 72900

3-methylrhodanine

Structural Information

Molecular Formula
C4H5NOS2
SMILES
CN1C(=O)CSC1=S
InChI
InChI=1S/C4H5NOS2/c1-5-3(6)2-8-4(5)7/h2H2,1H3
InChIKey
JKLZCQWVERBDEZ-UHFFFAOYSA-N
Compound name
3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

8
References

1290
Patents

146.98126 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.98854 125.5
[M+Na]+ 169.97048 135.9
[M-H]- 145.97398 128.4
[M+NH4]+ 165.01508 148.4
[M+K]+ 185.94442 133.0
[M+H-H2O]+ 129.97852 121.0
[M+HCOO]- 191.97946 137.8
[M+CH3COO]- 205.99511 171.2
[M+Na-2H]- 167.95593 124.5
[M]+ 146.98071 126.1
[M]- 146.98181 126.1
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