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
5
Annotation Hits

149
References

1051
Patents

246.18445 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.191726 160.6
[M+Na]+ 269.173668 166.5
[M-H]- 245.177174 160.1
[M+NH4]+ 264.218273 175.4
[M+K]+ 285.147608 161.5
[M+H-H2O]+ 229.181710 151.0
[M+HCOO]- 291.182651 173.6
[M+CH3COO]- 305.198301 169.7
[M+Na-2H]- 267.159116 165.5
[M]+ 246.18390142 154.9
[M]- 246.18499858 154.9
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