CID 44474

Butyrophenone, 4-(5-ethyl-2-methyl-1,3-dioxa-9-azaspiro(5.5)undec-9-yl)-4'-fluoro-, oxalate

Structural Information

Molecular Formula
C21H30FNO3
SMILES
CCC1COC(OC12CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C
InChI
InChI=1S/C21H30FNO3/c1-3-18-15-25-16(2)26-21(18)10-13-23(14-11-21)12-4-5-20(24)17-6-8-19(22)9-7-17/h6-9,16,18H,3-5,10-15H2,1-2H3
InChIKey
LVGMXKKVJZHEBK-UHFFFAOYSA-N
Compound name
4-(5-ethyl-2-methyl-1,3-dioxa-9-azaspiro[5.5]undecan-9-yl)-1-(4-fluorophenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.22098 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.22826 191.3
[M+Na]+ 386.21020 194.6
[M-H]- 362.21370 196.7
[M+NH4]+ 381.25480 201.5
[M+K]+ 402.18414 192.8
[M+H-H2O]+ 346.21824 180.6
[M+HCOO]- 408.21918 201.3
[M+CH3COO]- 422.23483 216.1
[M+Na-2H]- 384.19565 190.9
[M]+ 363.22043 187.3
[M]- 363.22153 187.3
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.