CID 13318545

92926-51-7

Structural Information

Molecular Formula
C22H22FN3O5
SMILES
C1CN(CCC12C3=C(C=CC(=C3)[N+](=O)[O-])NC(=O)O2)CCCC(=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C22H22FN3O5/c23-16-5-3-15(4-6-16)20(27)2-1-11-25-12-9-22(10-13-25)18-14-17(26(29)30)7-8-19(18)24-21(28)31-22/h3-8,14H,1-2,9-13H2,(H,24,28)
InChIKey
LMVOHYCQEKWRPE-UHFFFAOYSA-N
Compound name
1'-[4-(4-fluorophenyl)-4-oxobutyl]-6-nitrospiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.15436 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.16164 199.6
[M+Na]+ 450.14358 202.6
[M-H]- 426.14708 203.0
[M+NH4]+ 445.18818 205.7
[M+K]+ 466.11752 193.9
[M+H-H2O]+ 410.15162 191.6
[M+HCOO]- 472.15256 209.3
[M+CH3COO]- 486.16821 219.0
[M+Na-2H]- 448.12903 203.5
[M]+ 427.15381 192.5
[M]- 427.15491 192.5
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.