CID 119146

3-n-methylspiperone

Structural Information

Molecular Formula
C24H28FN3O2
SMILES
CN1CN(C2(C1=O)CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4
InChI
InChI=1S/C24H28FN3O2/c1-26-18-28(21-6-3-2-4-7-21)24(23(26)30)13-16-27(17-14-24)15-5-8-22(29)19-9-11-20(25)12-10-19/h2-4,6-7,9-12H,5,8,13-18H2,1H3
InChIKey
QHJLPOSPWKZACG-UHFFFAOYSA-N
Compound name
8-[4-(4-fluorophenyl)-4-oxobutyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

158
References

389
Patents

409.21655 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.22383 202.1
[M+Na]+ 432.20577 207.0
[M-H]- 408.20927 207.4
[M+NH4]+ 427.25037 211.7
[M+K]+ 448.17971 200.2
[M+H-H2O]+ 392.21381 188.9
[M+HCOO]- 454.21475 213.7
[M+CH3COO]- 468.23040 208.9
[M+Na-2H]- 430.19122 198.3
[M]+ 409.21600 196.7
[M]- 409.21710 196.7
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.