CID 54264154

Tococysteamide

Structural Information

Molecular Formula
C16H23NO3S
SMILES
CC1=C(C2=C(CCC(O2)(C)C(=O)NCCS)C(=C1O)C)C
InChI
InChI=1S/C16H23NO3S/c1-9-10(2)14-12(11(3)13(9)18)5-6-16(4,20-14)15(19)17-7-8-21/h18,21H,5-8H2,1-4H3,(H,17,19)
InChIKey
RFOMWZKYXFZSBQ-UHFFFAOYSA-N
Compound name
6-hydroxy-2,5,7,8-tetramethyl-N-(2-sulfanylethyl)-3,4-dihydrochromene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

95
Patents

309.13986 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.14714 172.0
[M+Na]+ 332.12908 182.7
[M+NH4]+ 327.17368 180.9
[M+K]+ 348.10302 173.5
[M-H]- 308.13258 175.3
[M+Na-2H]- 330.11453 175.6
[M]+ 309.13931 175.1
[M]- 309.14041 175.1
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