CID 3000785

R86775

Structural Information

Molecular Formula
C18H24BrN3S
SMILES
CCC(=CCN1CC2=C(C=CC3=C2N(C[C@@H]1C)C(=S)N3)Br)CC
InChI
InChI=1S/C18H24BrN3S/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
FSGXHRCEWOFPRV-LBPRGKRZSA-N
Compound name
(11S)-7-bromo-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

0
Patents

393.08743 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.09471 178.7
[M+Na]+ 416.07665 190.4
[M-H]- 392.08015 182.8
[M+NH4]+ 411.12125 194.5
[M+K]+ 432.05059 179.6
[M+H-H2O]+ 376.08469 178.0
[M+HCOO]- 438.08563 187.0
[M+CH3COO]- 452.10128 189.7
[M+Na-2H]- 414.06210 178.8
[M]+ 393.08688 196.9
[M]- 393.08798 196.9
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.