CID 3000489

(s)-7-ethoxy-3,4-dihydro-2-[(methylthio)methyl]-3-thioxo-2(1h)-quinoxalinecarboxylic acid, isopropyl ester

Structural Information

Molecular Formula
C16H22N2O3S2
SMILES
CCOC1=CC2=C(C=C1)NC(=S)[C@@H](N2C(=O)OC(C)C)CSC
InChI
InChI=1S/C16H22N2O3S2/c1-5-20-11-6-7-12-13(8-11)18(16(19)21-10(2)3)14(9-23-4)15(22)17-12/h6-8,10,14H,5,9H2,1-4H3,(H,17,22)/t14-/m0/s1
InChIKey
JYGJLZHJHLPCRE-AWEZNQCLSA-N
Compound name
propan-2-yl (2S)-7-ethoxy-2-(methylsulfanylmethyl)-3-sulfanylidene-2,4-dihydroquinoxaline-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.10718 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.11446 177.4
[M+Na]+ 377.09640 183.6
[M-H]- 353.09990 176.7
[M+NH4]+ 372.14100 189.2
[M+K]+ 393.07034 177.9
[M+H-H2O]+ 337.10444 170.7
[M+HCOO]- 399.10538 180.8
[M+CH3COO]- 413.12103 210.9
[M+Na-2H]- 375.08185 174.6
[M]+ 354.10663 181.2
[M]- 354.10773 181.2
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.