CID 455936

Chembl378856

Structural Information

Molecular Formula
C15H20N2O4S
SMILES
CC(C)OC(=O)N1[C@H](C(=O)NC2=C1C=C(C=C2)OC)CSC
InChI
InChI=1S/C15H20N2O4S/c1-9(2)21-15(19)17-12-7-10(20-3)5-6-11(12)16-14(18)13(17)8-22-4/h5-7,9,13H,8H2,1-4H3,(H,16,18)/t13-/m0/s1
InChIKey
IDNIWMWKAMOXLP-ZDUSSCGKSA-N
Compound name
propan-2-yl (2R)-7-methoxy-2-(methylsulfanylmethyl)-3-oxo-2,4-dihydroquinoxaline-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

324.11438 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.12166 173.3
[M+Na]+ 347.10360 180.2
[M-H]- 323.10710 173.4
[M+NH4]+ 342.14820 186.1
[M+K]+ 363.07754 176.7
[M+H-H2O]+ 307.11164 166.1
[M+HCOO]- 369.11258 182.7
[M+CH3COO]- 383.12823 205.9
[M+Na-2H]- 345.08905 172.1
[M]+ 324.11383 177.3
[M]- 324.11493 177.3
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