CID 79017035

4-fluoro-3-(pyrrolidin-1-yl)benzoic acid hydrochloride

Structural Information

Molecular Formula
C11H12FNO2
SMILES
C1CCN(C1)C2=C(C=CC(=C2)C(=O)O)F
InChI
InChI=1S/C11H12FNO2/c12-9-4-3-8(11(14)15)7-10(9)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,14,15)
InChIKey
XDAPQBAHLQHRKW-UHFFFAOYSA-N
Compound name
4-fluoro-3-pyrrolidin-1-ylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

209.0852 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.09248 143.6
[M+Na]+ 232.07442 150.8
[M-H]- 208.07792 146.4
[M+NH4]+ 227.11902 162.1
[M+K]+ 248.04836 147.7
[M+H-H2O]+ 192.08246 136.0
[M+HCOO]- 254.08340 162.7
[M+CH3COO]- 268.09905 182.6
[M+Na-2H]- 230.05987 145.1
[M]+ 209.08465 139.5
[M]- 209.08575 139.5
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.