CID 3742266

786674-04-2

Structural Information

Molecular Formula
C22H24ClN3O2
SMILES
CN1CCC2(CC1)N3C(CC(=N3)C4=CC=C(C=C4)OC)C5=C(O2)C=CC(=C5)Cl
InChI
InChI=1S/C22H24ClN3O2/c1-25-11-9-22(10-12-25)26-20(18-13-16(23)5-8-21(18)28-22)14-19(24-26)15-3-6-17(27-2)7-4-15/h3-8,13,20H,9-12,14H2,1-2H3
InChIKey
VPRJBJBOZANNAB-UHFFFAOYSA-N
Compound name
9-chloro-2-(4-methoxyphenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.1557 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.16298 197.5
[M+Na]+ 420.14492 206.2
[M-H]- 396.14842 203.7
[M+NH4]+ 415.18952 209.8
[M+K]+ 436.11886 199.9
[M+H-H2O]+ 380.15296 185.4
[M+HCOO]- 442.15390 203.8
[M+CH3COO]- 456.16955 205.8
[M+Na-2H]- 418.13037 198.2
[M]+ 397.15515 197.4
[M]- 397.15625 197.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.