CID 5282450

Pibutidine

Structural Information

Molecular Formula
C19H24N4O3
SMILES
C1CCN(CC1)CC2=CC(=NC=C2)OC/C=C\CNC3=C(C(=O)C3=O)N
InChI
InChI=1S/C19H24N4O3/c20-16-17(19(25)18(16)24)22-7-2-5-11-26-15-12-14(6-8-21-15)13-23-9-3-1-4-10-23/h2,5-6,8,12,22H,1,3-4,7,9-11,13,20H2/b5-2-
InChIKey
XMDYZASWLGWIPL-DJWKRKHSSA-N
Compound name
3-amino-4-[[(Z)-4-[4-(piperidin-1-ylmethyl)pyridin-2-yl]oxybut-2-enyl]amino]cyclobut-3-ene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

27
References

96
Patents

356.18484 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.19212 189.2
[M+Na]+ 379.17406 195.5
[M+NH4]+ 374.21866 190.0
[M+K]+ 395.14800 190.5
[M-H]- 355.17756 190.0
[M+Na-2H]- 377.15951 192.1
[M]+ 356.18429 188.7
[M]- 356.18539 188.7
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