CID 467633

Nsc688328

Structural Information

Molecular Formula
C17H9ClN4S
SMILES
C1=CC=C2C(=C1)N=C(C(=N2)Cl)C(C#N)C3=NC4=CC=CC=C4S3
InChI
InChI=1S/C17H9ClN4S/c18-16-15(20-11-5-1-2-6-12(11)21-16)10(9-19)17-22-13-7-3-4-8-14(13)23-17/h1-8,10H
InChIKey
GXLORHXTBUWYQG-UHFFFAOYSA-N
Compound name
2-(1,3-benzothiazol-2-yl)-2-(3-chloroquinoxalin-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.02365 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.03093 180.5
[M+Na]+ 359.01287 195.4
[M-H]- 335.01637 183.8
[M+NH4]+ 354.05747 193.7
[M+K]+ 374.98681 184.8
[M+H-H2O]+ 319.02091 165.4
[M+HCOO]- 381.02185 187.9
[M+CH3COO]- 395.03750 189.8
[M+Na-2H]- 356.99832 183.3
[M]+ 336.02310 180.7
[M]- 336.02420 180.7
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.