CID 3049927

Brn 0852097

Structural Information

Molecular Formula
C22H23FN2O4
SMILES
C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C(=O)C3=CC=CC=C3C(=O)O
InChI
InChI=1S/C22H23FN2O4/c23-17-9-7-16(8-10-17)20(26)6-3-11-24-12-14-25(15-13-24)21(27)18-4-1-2-5-19(18)22(28)29/h1-2,4-5,7-10H,3,6,11-15H2,(H,28,29)
InChIKey
JWWWXGIMARZDKO-UHFFFAOYSA-N
Compound name
2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazine-1-carbonyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.16418 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.17146 194.4
[M+Na]+ 421.15340 197.4
[M-H]- 397.15690 197.4
[M+NH4]+ 416.19800 200.6
[M+K]+ 437.12734 192.4
[M+H-H2O]+ 381.16144 182.4
[M+HCOO]- 443.16238 206.0
[M+CH3COO]- 457.17803 220.0
[M+Na-2H]- 419.13885 191.3
[M]+ 398.16363 190.1
[M]- 398.16473 190.1
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.