CID 5288588

3-chloro-9-ethyl-6,7,8,9,10,11-hexahydro-7,11-methanocycloocta[b]quinolin-12-amine

Structural Information

Molecular Formula
C18H19ClN2
SMILES
CCC1=C[C@H]2C[C@@H](C1)C3=C(C4=C(C=C(C=C4)Cl)N=C3C2)N
InChI
InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11-,12+/m0/s1
InChIKey
QTPHSDHUHXUYFE-NWDGAFQWSA-N
Compound name
(1S,13S)-7-chloro-15-ethyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

298.1237 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.13098 168.9
[M+Na]+ 321.11292 178.2
[M-H]- 297.11642 171.3
[M+NH4]+ 316.15752 187.3
[M+K]+ 337.08686 170.4
[M+H-H2O]+ 281.12096 161.4
[M+HCOO]- 343.12190 179.5
[M+CH3COO]- 357.13755 179.2
[M+Na-2H]- 319.09837 174.6
[M]+ 298.12315 168.6
[M]- 298.12425 168.6
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

patents stripe