CID 474629

Ethyl(ethynyl)[?]

Structural Information

Molecular Formula
C16H11N5S
SMILES
CCN1C2=C(C=CC=N2)C3=C(C4=C1N=CC(=C4)C#C)N=NS3
InChI
InChI=1S/C16H11N5S/c1-3-10-8-12-13-14(22-20-19-13)11-6-5-7-17-15(11)21(4-2)16(12)18-9-10/h1,5-9H,4H2,2H3
InChIKey
AYXGLQIXRGSBIY-UHFFFAOYSA-N
Compound name
13-ethyl-9-ethynyl-3-thia-4,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.07352 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.08080 170.6
[M+Na]+ 328.06274 184.4
[M-H]- 304.06624 170.1
[M+NH4]+ 323.10734 182.1
[M+K]+ 344.03668 178.1
[M+H-H2O]+ 288.07078 155.1
[M+HCOO]- 350.07172 176.6
[M+CH3COO]- 364.08737 178.9
[M+Na-2H]- 326.04819 172.8
[M]+ 305.07297 166.9
[M]- 305.07407 166.9
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.