CID 3000354

R86162

Structural Information

Molecular Formula
C18H24ClN3S
SMILES
CCC(=CCN1CC2=C3C(=CC(=C2)Cl)NC(=S)N3C[C@@H]1C)CC
InChI
InChI=1S/C18H24ClN3S/c1-4-13(5-2)6-7-21-11-14-8-15(19)9-16-17(14)22(10-12(21)3)18(23)20-16/h6,8-9,12H,4-5,7,10-11H2,1-3H3,(H,20,23)/t12-/m0/s1
InChIKey
FSSMMXGYUTZUEJ-LBPRGKRZSA-N
Compound name
(11S)-6-chloro-10-(3-ethylpent-2-enyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.