CID 178039

Indisetron

Structural Information

Molecular Formula
C17H23N5O
SMILES
CN1C[C@H]2CC(C[C@@H](C1)N2C)NC(=O)C3=NNC4=CC=CC=C43
InChI
InChI=1S/C17H23N5O/c1-21-9-12-7-11(8-13(10-21)22(12)2)18-17(23)16-14-5-3-4-6-15(14)19-20-16/h3-6,11-13H,7-10H2,1-2H3,(H,18,23)(H,19,20)/t11?,12-,13+
InChIKey
MHNNVDILNTUWNS-YHWZYXNKSA-N
Compound name
N-[(1R,5S)-3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl]-1H-indazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2156
Patents

313.19025 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.197526 175.8
[M+Na]+ 336.179468 182.3
[M-H]- 312.182974 175.8
[M+NH4]+ 331.224073 188.4
[M+K]+ 352.153408 176.0
[M+H-H2O]+ 296.187510 165.8
[M+HCOO]- 358.188451 187.0
[M+CH3COO]- 372.204101 183.8
[M+Na-2H]- 334.164916 178.4
[M]+ 313.18970142 171.7
[M]- 313.19079858 171.7
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