CID 474630

Ethyl(phenethyl)[?]

Structural Information

Molecular Formula
C22H19N5S
SMILES
CCN1C2=C(C=CC=N2)C3=C(C4=C1N=CC(=C4)CCC5=CC=CC=C5)N=NS3
InChI
InChI=1S/C22H19N5S/c1-2-27-21-17(9-6-12-23-21)20-19(25-26-28-20)18-13-16(14-24-22(18)27)11-10-15-7-4-3-5-8-15/h3-9,12-14H,2,10-11H2,1H3
InChIKey
ZDUCKYPWSMURMF-UHFFFAOYSA-N
Compound name
13-ethyl-9-(2-phenylethyl)-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

385.1361 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.14338 195.2
[M+Na]+ 408.12532 206.4
[M-H]- 384.12882 200.1
[M+NH4]+ 403.16992 205.4
[M+K]+ 424.09926 201.1
[M+H-H2O]+ 368.13336 184.3
[M+HCOO]- 430.13430 205.7
[M+CH3COO]- 444.14995 203.8
[M+Na-2H]- 406.11077 198.2
[M]+ 385.13555 197.2
[M]- 385.13665 197.2
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.