CID 3040876

53066-83-4

Structural Information

Molecular Formula
C19H20N2S
SMILES
CC(C)CCSC1=CC=C(C=C1)C2=NC3=CC=CC=C3N=C2
InChI
InChI=1S/C19H20N2S/c1-14(2)11-12-22-16-9-7-15(8-10-16)19-13-20-17-5-3-4-6-18(17)21-19/h3-10,13-14H,11-12H2,1-2H3
InChIKey
XXLSSFGQENJRJJ-UHFFFAOYSA-N
Compound name
2-[4-(3-methylbutylsulfanyl)phenyl]quinoxaline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.1347 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.141976 171.7
[M+Na]+ 331.123918 179.7
[M-H]- 307.127424 176.2
[M+NH4]+ 326.168523 185.4
[M+K]+ 347.097858 173.1
[M+H-H2O]+ 291.131960 162.4
[M+HCOO]- 353.132901 185.6
[M+CH3COO]- 367.148551 182.0
[M+Na-2H]- 329.109366 175.1
[M]+ 308.13415142 174.6
[M]- 308.13524858 174.6
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.