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

13909
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

literature stripe

Patent stripe

patents stripe