CID 57242

Quinelorane

Structural Information

Molecular Formula

C₁₄H₂₂N₄

SMILES

CCCN1CCC[C@H]2[C@H]1CC3=CN=C(N=C3C2)N

InChI

InChI=1S/C14H22N4/c1-2-5-18-6-3-4-10-7-12-11(8-13(10)18)9-16-14(15)17-12/h9-10,13H,2-8H2,1H3,(H2,15,16,17)/t10-,13-/m1/s1

InChIKey

TUFADSGTJUOBEH-ZWNOBZJWSA-N

Compound name

(5aR,9aR)-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-2-amine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 150
References: 1074
Patents: 246.18445 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	247.19173	160.6
[M+Na]+	269.17367	166.5
[M-H]-	245.17717	160.1
[M+NH4]+	264.21827	175.4
[M+K]+	285.14761	161.5
[M+H-H2O]+	229.18171	151.0
[M+HCOO]-	291.18265	173.6
[M+CH3COO]-	305.19830	169.7
[M+Na-2H]-	267.15912	165.5
[M]+	246.18390	154.9
[M]-	246.18500	154.9

Literature stripe

literature stripe

Patent stripe

patents stripe