CID 3000485

(3s)-4-benzyl-6-chloro-3-methyl-1,3-dihydroquinoxaline-2-thione

Structural Information

Molecular Formula
C16H15ClN2S
SMILES
C[C@H]1C(=S)NC2=C(N1CC3=CC=CC=C3)C=C(C=C2)Cl
InChI
InChI=1S/C16H15ClN2S/c1-11-16(20)18-14-8-7-13(17)9-15(14)19(11)10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,18,20)/t11-/m0/s1
InChIKey
KJZJKFFABYJOLS-NSHDSACASA-N
Compound name
(3S)-4-benzyl-6-chloro-3-methyl-1,3-dihydroquinoxaline-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.06445 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.07173 166.1
[M+Na]+ 325.05367 175.9
[M-H]- 301.05717 169.5
[M+NH4]+ 320.09827 180.7
[M+K]+ 341.02761 167.2
[M+H-H2O]+ 285.06171 158.7
[M+HCOO]- 347.06265 173.2
[M+CH3COO]- 361.07830 176.4
[M+Na-2H]- 323.03912 167.8
[M]+ 302.06390 166.2
[M]- 302.06500 166.2
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.