CID 135413504

Alizapride

Structural Information

Molecular Formula
C16H21N5O2
SMILES
COC1=CC2=C(C=C1C(=O)NCC3CCCN3CC=C)NN=N2
InChI
InChI=1S/C16H21N5O2/c1-3-6-21-7-4-5-11(21)10-17-16(22)12-8-13-14(19-20-18-13)9-15(12)23-2/h3,8-9,11H,1,4-7,10H2,2H3,(H,17,22)(H,18,19,20)
InChIKey
KSEYRUGYKHXGFW-UHFFFAOYSA-N
Compound name
6-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-3H-benzotriazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

107
References

5548
Patents

315.16953 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.176806 174.5
[M+Na]+ 338.158748 181.7
[M-H]- 314.162254 176.1
[M+NH4]+ 333.203353 187.2
[M+K]+ 354.132688 176.6
[M+H-H2O]+ 298.166790 164.8
[M+HCOO]- 360.167731 192.2
[M+CH3COO]- 374.183381 205.7
[M+Na-2H]- 336.144196 174.8
[M]+ 315.16898142 174.7
[M]- 315.17007858 174.7
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