CID 3000786

R84674

Structural Information

Molecular Formula
C19H27N3S
SMILES
CCC(=CCN1CC2=C(C=CC3=C2N(C[C@@H]1C)C(=S)N3)C)CC
InChI
InChI=1S/C19H27N3S/c1-5-15(6-2)9-10-21-12-16-13(3)7-8-17-18(16)22(11-14(21)4)19(23)20-17/h7-9,14H,5-6,10-12H2,1-4H3,(H,20,23)/t14-/m0/s1
InChIKey
HRXFJUNKDGWUJI-AWEZNQCLSA-N
Compound name
(11S)-10-(3-ethylpent-2-enyl)-7,11-dimethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.19257 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.19985 181.6
[M+Na]+ 352.18179 189.9
[M-H]- 328.18529 182.9
[M+NH4]+ 347.22639 196.0
[M+K]+ 368.15573 186.4
[M+H-H2O]+ 312.18983 174.3
[M+HCOO]- 374.19077 190.7
[M+CH3COO]- 388.20642 190.5
[M+Na-2H]- 350.16724 179.0
[M]+ 329.19202 182.6
[M]- 329.19312 182.6
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.