CID 121846

Chromanol 293b

Structural Information

Molecular Formula
C15H20N2O4S
SMILES
CCS(=O)(=O)N(C)[C@@H]1[C@H](C(OC2=C1C=C(C=C2)C#N)(C)C)O
InChI
InChI=1S/C15H20N2O4S/c1-5-22(19,20)17(4)13-11-8-10(9-16)6-7-12(11)21-15(2,3)14(13)18/h6-8,13-14,18H,5H2,1-4H3/t13-,14+/m0/s1
InChIKey
HVSJHHXUORMCGK-UONOGXRCSA-N
Compound name
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylethanesulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

103
References

230
Patents

324.11438 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.12166 177.5
[M+Na]+ 347.10360 187.8
[M-H]- 323.10710 182.4
[M+NH4]+ 342.14820 192.5
[M+K]+ 363.07754 185.1
[M+H-H2O]+ 307.11164 166.0
[M+HCOO]- 369.11258 187.7
[M+CH3COO]- 383.12823 219.2
[M+Na-2H]- 345.08905 181.0
[M]+ 324.11383 177.2
[M]- 324.11493 177.2
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