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
5
Annotation Hits

158
References

489
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

literature stripe

Patent stripe

patents stripe