CID 65876

Guaisteine

Structural Information

Molecular Formula
C15H19NO4S2
SMILES
CC(=O)SCC(=O)N1CCSC1COC2=CC=CC=C2OC
InChI
InChI=1S/C15H19NO4S2/c1-11(17)22-10-14(18)16-7-8-21-15(16)9-20-13-6-4-3-5-12(13)19-2/h3-6,15H,7-10H2,1-2H3
InChIKey
DUTQZUMFFDWHBC-UHFFFAOYSA-N
Compound name
S-[2-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-2-oxoethyl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

42
Patents

341.07556 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.08284 177.9
[M+Na]+ 364.06478 183.8
[M-H]- 340.06828 182.6
[M+NH4]+ 359.10938 192.5
[M+K]+ 380.03872 180.2
[M+H-H2O]+ 324.07282 171.1
[M+HCOO]- 386.07376 187.3
[M+CH3COO]- 400.08941 205.4
[M+Na-2H]- 362.05023 173.6
[M]+ 341.07501 182.9
[M]- 341.07611 182.9
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.