CID 3000784

R87027

Structural Information

Molecular Formula
C18H24ClN3S
SMILES
CCC(=CCN1CC2=C(C=CC3=C2N(C[C@@H]1C)C(=S)N3)Cl)CC
InChI
InChI=1S/C18H24ClN3S/c1-4-13(5-2)8-9-21-11-14-15(19)6-7-16-17(14)22(10-12(21)3)18(23)20-16/h6-8,12H,4-5,9-11H2,1-3H3,(H,20,23)/t12-/m0/s1
InChIKey
PJGGXOOMJFDSQO-LBPRGKRZSA-N
Compound name
(11S)-7-chloro-10-(3-ethylpent-2-enyl)-11-methyl-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

6
Patents

349.13794 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.14522 183.0
[M+Na]+ 372.12716 193.0
[M-H]- 348.13066 184.1
[M+NH4]+ 367.17176 197.5
[M+K]+ 388.10110 188.5
[M+H-H2O]+ 332.13520 175.6
[M+HCOO]- 394.13614 188.2
[M+CH3COO]- 408.15179 192.0
[M+Na-2H]- 370.11261 180.6
[M]+ 349.13739 185.2
[M]- 349.13849 185.2
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

patents stripe