CID 457566

Chembl3356758

Structural Information

Molecular Formula
C18H29N3
SMILES
CC1=C(C=CC(=C1C)NC[C@@H]2CCCN3[C@@H]2CCCC3)N
InChI
InChI=1S/C18H29N3/c1-13-14(2)17(9-8-16(13)19)20-12-15-6-5-11-21-10-4-3-7-18(15)21/h8-9,15,18,20H,3-7,10-12,19H2,1-2H3/t15-,18+/m0/s1
InChIKey
RLFINUPIKFHZAV-MAUKXSAKSA-N
Compound name
4-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2,3-dimethylbenzene-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

287.23615 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.24343 171.6
[M+Na]+ 310.22537 174.8
[M-H]- 286.22887 175.7
[M+NH4]+ 305.26997 186.2
[M+K]+ 326.19931 169.7
[M+H-H2O]+ 270.23341 162.6
[M+HCOO]- 332.23435 187.2
[M+CH3COO]- 346.25000 180.3
[M+Na-2H]- 308.21082 172.7
[M]+ 287.23560 163.4
[M]- 287.23670 163.4
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.