CID 14418

Butyrophenone, 4'-fluoro-4-(9-methyl-3,9-diazaspiro(5.5)undec-3-yl)-, dihydrochloride

Structural Information

Molecular Formula
C20H29FN2O
SMILES
CN1CCC2(CC1)CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C20H29FN2O/c1-22-13-8-20(9-14-22)10-15-23(16-11-20)12-2-3-19(24)17-4-6-18(21)7-5-17/h4-7H,2-3,8-16H2,1H3
InChIKey
PIKASDUGSGWPID-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.22638 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.23366 184.2
[M+Na]+ 355.21560 186.8
[M-H]- 331.21910 186.6
[M+NH4]+ 350.26020 196.6
[M+K]+ 371.18954 181.7
[M+H-H2O]+ 315.22364 172.5
[M+HCOO]- 377.22458 194.7
[M+CH3COO]- 391.24023 210.1
[M+Na-2H]- 353.20105 183.5
[M]+ 332.22583 175.7
[M]- 332.22693 175.7
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.