CID 3044056

Brn 0842897

Structural Information

Molecular Formula
C18H23FN2O4
SMILES
C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C(=O)CCC(=O)O
InChI
InChI=1S/C18H23FN2O4/c19-15-5-3-14(4-6-15)16(22)2-1-9-20-10-12-21(13-11-20)17(23)7-8-18(24)25/h3-6H,1-2,7-13H2,(H,24,25)
InChIKey
BGTAYWDQYQIYLL-UHFFFAOYSA-N
Compound name
4-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.16418 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.17146 182.5
[M+Na]+ 373.15340 185.4
[M-H]- 349.15690 182.2
[M+NH4]+ 368.19800 191.2
[M+K]+ 389.12734 181.6
[M+H-H2O]+ 333.16144 172.0
[M+HCOO]- 395.16238 194.3
[M+CH3COO]- 409.17803 210.7
[M+Na-2H]- 371.13885 179.8
[M]+ 350.16363 179.2
[M]- 350.16473 179.2
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.