CID 3000487

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

Structural Information

Molecular Formula
C14H17ClN2O2S2
SMILES
CC(C)OC(=O)N1[C@H](C(=S)NC2=C1C=C(C=C2)Cl)CSC
InChI
InChI=1S/C14H17ClN2O2S2/c1-8(2)19-14(18)17-11-6-9(15)4-5-10(11)16-13(20)12(17)7-21-3/h4-6,8,12H,7H2,1-3H3,(H,16,20)/t12-/m0/s1
InChIKey
XCSFMUKQESDKGO-LBPRGKRZSA-N
Compound name
propan-2-yl (2S)-7-chloro-2-(methylsulfanylmethyl)-3-sulfanylidene-2,4-dihydroquinoxaline-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.042 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.04928 169.7
[M+Na]+ 367.03122 177.5
[M-H]- 343.03472 169.6
[M+NH4]+ 362.07582 182.9
[M+K]+ 383.00516 170.6
[M+H-H2O]+ 327.03926 164.6
[M+HCOO]- 389.04020 169.1
[M+CH3COO]- 403.05585 206.6
[M+Na-2H]- 365.01667 167.2
[M]+ 344.04145 173.2
[M]- 344.04255 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.