CID 131204503

1871953-18-2

Structural Information

Molecular Formula
C7H13NOS2
SMILES
CSCCC(=O)N1CCSC1
InChI
InChI=1S/C7H13NOS2/c1-10-4-2-7(9)8-3-5-11-6-8/h2-6H2,1H3
InChIKey
YHKYWVMUDVAUQJ-UHFFFAOYSA-N
Compound name
3-methylsulfanyl-1-(1,3-thiazolidin-3-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

191.04385 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.05113 140.6
[M+Na]+ 214.03307 147.6
[M-H]- 190.03657 142.4
[M+NH4]+ 209.07767 161.4
[M+K]+ 230.00701 145.2
[M+H-H2O]+ 174.04111 135.0
[M+HCOO]- 236.04205 150.9
[M+CH3COO]- 250.05770 179.0
[M+Na-2H]- 212.01852 138.5
[M]+ 191.04330 141.6
[M]- 191.04440 141.6
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.