CID 25070031

Irdabisant

Structural Information

Molecular Formula
C18H23N3O2
SMILES
C[C@@H]1CCCN1CCCOC2=CC=C(C=C2)C3=NNC(=O)C=C3
InChI
InChI=1S/C18H23N3O2/c1-14-4-2-11-21(14)12-3-13-23-16-7-5-15(6-8-16)17-9-10-18(22)20-19-17/h5-10,14H,2-4,11-13H2,1H3,(H,20,22)/t14-/m1/s1
InChIKey
XUKROCVZGZNGSI-CQSZACIVSA-N
Compound name
3-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1H-pyridazin-6-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

12
References

349
Patents

313.17902 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.18630 175.3
[M+Na]+ 336.16824 181.6
[M-H]- 312.17174 179.2
[M+NH4]+ 331.21284 186.4
[M+K]+ 352.14218 175.7
[M+H-H2O]+ 296.17628 164.5
[M+HCOO]- 358.17722 192.5
[M+CH3COO]- 372.19287 184.6
[M+Na-2H]- 334.15369 176.0
[M]+ 313.17847 173.9
[M]- 313.17957 173.9
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