CID 3000855

Chembl167484

Structural Information

Molecular Formula
C18H26N4S
SMILES
CCC(=CCN1CC2=C3C(=CN=C2C)NC(=S)N3CC1C)CC
InChI
InChI=1S/C18H26N4S/c1-5-14(6-2)7-8-21-11-15-13(4)19-9-16-17(15)22(10-12(21)3)18(23)20-16/h7,9,12H,5-6,8,10-11H2,1-4H3,(H,20,23)
InChIKey
CUZOKYRINGHTIK-UHFFFAOYSA-N
Compound name
10-(3-ethylpent-2-enyl)-7,11-dimethyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.1878 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.19508 181.7
[M+Na]+ 353.17702 190.7
[M-H]- 329.18052 182.0
[M+NH4]+ 348.22162 194.8
[M+K]+ 369.15096 187.2
[M+H-H2O]+ 313.18506 173.3
[M+HCOO]- 375.18600 190.0
[M+CH3COO]- 389.20165 190.3
[M+Na-2H]- 351.16247 179.5
[M]+ 330.18725 182.9
[M]- 330.18835 182.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.