CID 3000486

(3s)-6-chloro-3-(methylsulfanylmethyl)-4-(2-pyridylmethyl)-1,3-dihydroquinoxaline-2-thione

Structural Information

Molecular Formula
C16H16ClN3S2
SMILES
CSC[C@H]1C(=S)NC2=C(N1CC3=CC=CC=N3)C=C(C=C2)Cl
InChI
InChI=1S/C16H16ClN3S2/c1-22-10-15-16(21)19-13-6-5-11(17)8-14(13)20(15)9-12-4-2-3-7-18-12/h2-8,15H,9-10H2,1H3,(H,19,21)/t15-/m0/s1
InChIKey
RZAWOUMDQVTFOX-HNNXBMFYSA-N
Compound name
(3S)-6-chloro-3-(methylsulfanylmethyl)-4-(pyridin-2-ylmethyl)-1,3-dihydroquinoxaline-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.04742 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.05470 171.9
[M+Na]+ 372.03664 181.7
[M-H]- 348.04014 173.5
[M+NH4]+ 367.08124 183.6
[M+K]+ 388.01058 171.9
[M+H-H2O]+ 332.04468 164.7
[M+HCOO]- 394.04562 172.6
[M+CH3COO]- 408.06127 180.7
[M+Na-2H]- 370.02209 172.2
[M]+ 349.04687 173.2
[M]- 349.04797 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.