CID 2099

Alosetron

Structural Information

Molecular Formula
C17H18N4O
SMILES
CC1=C(N=CN1)CN2CCC3=C(C2=O)C4=CC=CC=C4N3C
InChI
InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)
InChIKey
JSWZEAMFRNKZNL-UHFFFAOYSA-N
Compound name
5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

370
References

6352
Patents

294.14807 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.15535 171.5
[M+Na]+ 317.13729 182.6
[M-H]- 293.14079 174.7
[M+NH4]+ 312.18189 186.9
[M+K]+ 333.11123 175.7
[M+H-H2O]+ 277.14533 162.4
[M+HCOO]- 339.14627 188.0
[M+CH3COO]- 353.16192 182.4
[M+Na-2H]- 315.12274 172.2
[M]+ 294.14752 172.3
[M]- 294.14862 172.3
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