CID 5078

Rizatriptan

Structural Information

Molecular Formula
C15H19N5
SMILES
CN(C)CCC1=CNC2=C1C=C(C=C2)CN3C=NC=N3
InChI
InChI=1S/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3
InChIKey
ULFRLSNUDGIQQP-UHFFFAOYSA-N
Compound name
N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

515
References

14452
Patents

269.16403 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.17131 162.4
[M+Na]+ 292.15325 171.4
[M-H]- 268.15675 165.8
[M+NH4]+ 287.19785 177.8
[M+K]+ 308.12719 166.9
[M+H-H2O]+ 252.16129 152.4
[M+HCOO]- 314.16223 184.1
[M+CH3COO]- 328.17788 173.9
[M+Na-2H]- 290.13870 166.2
[M]+ 269.16348 165.3
[M]- 269.16458 165.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.