CID 374670

Nsc652770

Structural Information

Molecular Formula
C22H15N3OS2
SMILES
C1=CC=C2C(=C1)C=C(C=N2)CS(=O)C3=NC4=CC=CC=C4N=C3C5=CC=CS5
InChI
InChI=1S/C22H15N3OS2/c26-28(14-15-12-16-6-1-2-7-17(16)23-13-15)22-21(20-10-5-11-27-20)24-18-8-3-4-9-19(18)25-22/h1-13H,14H2
InChIKey
GCUSBHRMPQHXPM-UHFFFAOYSA-N
Compound name
2-(quinolin-3-ylmethylsulfinyl)-3-thiophen-2-ylquinoxaline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.06564 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.07292 189.3
[M+Na]+ 424.05486 201.5
[M-H]- 400.05836 197.5
[M+NH4]+ 419.09946 200.9
[M+K]+ 440.02880 192.6
[M+H-H2O]+ 384.06290 181.0
[M+HCOO]- 446.06384 200.0
[M+CH3COO]- 460.07949 199.4
[M+Na-2H]- 422.04031 192.8
[M]+ 401.06509 194.6
[M]- 401.06619 194.6
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.