CID 735744

697741-72-3

Structural Information

Molecular Formula
C18H17FN2O3
SMILES
C1CN(CCN1C2=CC=C(C=C2)F)C(=O)C3=CC=CC=C3C(=O)O
InChI
InChI=1S/C18H17FN2O3/c19-13-5-7-14(8-6-13)20-9-11-21(12-10-20)17(22)15-3-1-2-4-16(15)18(23)24/h1-8H,9-12H2,(H,23,24)
InChIKey
WWIWGBHJEFLSRN-UHFFFAOYSA-N
Compound name
2-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.1223 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.12958 175.9
[M+Na]+ 351.11152 181.0
[M-H]- 327.11502 179.5
[M+NH4]+ 346.15612 185.3
[M+K]+ 367.08546 176.0
[M+H-H2O]+ 311.11956 164.6
[M+HCOO]- 373.12050 189.5
[M+CH3COO]- 387.13615 205.9
[M+Na-2H]- 349.09697 175.8
[M]+ 328.12175 170.1
[M]- 328.12285 170.2
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.