CID 2770512

385403-97-4

Structural Information

Molecular Formula
C12H14FNO4S
SMILES
C1CC(CN(C1)S(=O)(=O)C2=CC=C(C=C2)F)C(=O)O
InChI
InChI=1S/C12H14FNO4S/c13-10-3-5-11(6-4-10)19(17,18)14-7-1-2-9(8-14)12(15)16/h3-6,9H,1-2,7-8H2,(H,15,16)
InChIKey
YHEGAHHBWFRTCB-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

13
Patents

287.06274 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.07002 159.9
[M+Na]+ 310.05196 166.2
[M-H]- 286.05546 162.2
[M+NH4]+ 305.09656 173.5
[M+K]+ 326.02590 162.4
[M+H-H2O]+ 270.06000 152.1
[M+HCOO]- 332.06094 170.4
[M+CH3COO]- 346.07659 193.1
[M+Na-2H]- 308.03741 160.9
[M]+ 287.06219 157.2
[M]- 287.06329 157.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe