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

91
Patents

309.13986 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.147136 169.3
[M+Na]+ 332.129078 176.8
[M-H]- 308.132584 173.1
[M+NH4]+ 327.173683 186.2
[M+K]+ 348.103018 174.2
[M+H-H2O]+ 292.137120 164.0
[M+HCOO]- 354.138061 181.5
[M+CH3COO]- 368.153711 207.9
[M+Na-2H]- 330.114526 170.7
[M]+ 309.13931142 173.2
[M]- 309.14040858 173.2
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