CID 132372777

2174001-84-2

Structural Information

Molecular Formula
C13H22FNO4
SMILES
CC(C)(C)OC(=O)N1CCCC(CC1)C(C(=O)O)F
InChI
InChI=1S/C13H22FNO4/c1-13(2,3)19-12(18)15-7-4-5-9(6-8-15)10(14)11(16)17/h9-10H,4-8H2,1-3H3,(H,16,17)
InChIKey
WBXBAFSUSZVHPA-UHFFFAOYSA-N
Compound name
2-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.1533 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.16058 153.3
[M+Na]+ 298.14252 155.2
[M-H]- 274.14602 153.3
[M+NH4]+ 293.18712 166.3
[M+K]+ 314.11646 159.8
[M+H-H2O]+ 258.15056 146.7
[M+HCOO]- 320.15150 165.1
[M+CH3COO]- 334.16715 196.7
[M+Na-2H]- 296.12797 152.9
[M]+ 275.15275 147.3
[M]- 275.15385 147.3
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.