CID 5468278

Nsc667277

Structural Information

Molecular Formula
C18H12N2O2S
SMILES
C1C#C/C=C\C(C#CCS1)OC(=O)C2=NC3=CC=CC=C3N=C2
InChI
InChI=1S/C18H12N2O2S/c21-18(17-13-19-15-9-3-4-10-16(15)20-17)22-14-7-2-1-5-11-23-12-6-8-14/h2-4,7,9-10,13-14H,11-12H2/b7-2-
InChIKey
OIIBRQOUIVXAIM-UQCOIBPSSA-N
Compound name
[(6Z)-1-thiacyclodec-6-en-3,8-diyn-5-yl] quinoxaline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.06195 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.06923 169.6
[M+Na]+ 343.05117 174.6
[M-H]- 319.05467 170.7
[M+NH4]+ 338.09577 179.3
[M+K]+ 359.02511 171.0
[M+H-H2O]+ 303.05921 163.6
[M+HCOO]- 365.06015 180.6
[M+CH3COO]- 379.07580 177.9
[M+Na-2H]- 341.03662 171.9
[M]+ 320.06140 165.9
[M]- 320.06250 165.9
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.