CID 84815099

1780740-08-0

Structural Information

Molecular Formula
C13H21F2NO4
SMILES
CC(C)(C)OC(=O)N1CCC(C(CC1)(F)F)CC(=O)O
InChI
InChI=1S/C13H21F2NO4/c1-12(2,3)20-11(19)16-6-4-9(8-10(17)18)13(14,15)5-7-16/h9H,4-8H2,1-3H3,(H,17,18)
InChIKey
RVJOPVMUFSOOPG-UHFFFAOYSA-N
Compound name
2-[5,5-difluoro-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

293.14386 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.15114 154.2
[M+Na]+ 316.13308 158.0
[M-H]- 292.13658 153.4
[M+NH4]+ 311.17768 168.7
[M+K]+ 332.10702 161.7
[M+H-H2O]+ 276.14112 147.6
[M+HCOO]- 338.14206 165.9
[M+CH3COO]- 352.15771 199.2
[M+Na-2H]- 314.11853 155.1
[M]+ 293.14331 148.3
[M]- 293.14441 148.3
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.