PubChemLite - [3h]granisetron (C18H24N4O)

Structural Information

Molecular Formula

SMILES

CN1C2CCCC1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C

InChI

InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)

InChIKey

MFWNKCLOYSRHCJ-UHFFFAOYSA-N

Compound name

1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)indazole-3-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	313.20228	175.3
[M+Na]+	335.18422	181.7
[M-H]-	311.18772	177.7
[M+NH4]+	330.22882	190.0
[M+K]+	351.15816	176.2
[M+H-H2O]+	295.19226	165.5
[M+HCOO]-	357.19320	188.9
[M+CH3COO]-	371.20885	184.3
[M+Na-2H]-	333.16967	177.7
[M]+	312.19445	172.7
[M]-	312.19555	172.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

313.20228

175.3

[M+Na]+

335.18422

181.7

[M-H]-

311.18772

177.7

[M+NH4]+

330.22882

190.0

[M+K]+

351.15816

176.2

[M+H-H2O]+

295.19226

165.5

[M+HCOO]-

357.19320

188.9

[M+CH3COO]-

371.20885

184.3

[M+Na-2H]-

333.16967

177.7

[M]+

312.19445

172.7

[M]-

312.19555

172.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

[3h]granisetron

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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