CID 474627

Rprtueblkswmmz-uhfffaoysa-n

Structural Information

Molecular Formula
C14H11N5S
SMILES
CCN1C2=C(C=CC=N2)C3=C(C4=C1N=CC=C4)SN=N3
InChI
InChI=1S/C14H11N5S/c1-2-19-13-9(5-3-7-15-13)11-12(20-18-17-11)10-6-4-8-16-14(10)19/h3-8H,2H2,1H3
InChIKey
RPRTUEBLKSWMMZ-UHFFFAOYSA-N
Compound name
13-ethyl-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

1
Patents

281.07352 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.08080 163.5
[M+Na]+ 304.06274 175.9
[M-H]- 280.06624 165.9
[M+NH4]+ 299.10734 178.0
[M+K]+ 320.03668 172.8
[M+H-H2O]+ 264.07078 154.2
[M+HCOO]- 326.07172 175.4
[M+CH3COO]- 340.08737 174.4
[M+Na-2H]- 302.04819 169.0
[M]+ 281.07297 165.4
[M]- 281.07407 165.4
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.