CID 118230363

3,3-difluoro-1-[(4-methoxyphenyl)methyl]azepan-4-ol

Structural Information

Molecular Formula
C14H19F2NO2
SMILES
COC1=CC=C(C=C1)CN2CCCC(C(C2)(F)F)O
InChI
InChI=1S/C14H19F2NO2/c1-19-12-6-4-11(5-7-12)9-17-8-2-3-13(18)14(15,16)10-17/h4-7,13,18H,2-3,8-10H2,1H3
InChIKey
GJVDEKFULPCYPA-UHFFFAOYSA-N
Compound name
3,3-difluoro-1-[(4-methoxyphenyl)methyl]azepan-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

271.1384 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.14568 154.4
[M+Na]+ 294.12762 159.6
[M-H]- 270.13112 156.7
[M+NH4]+ 289.17222 169.7
[M+K]+ 310.10156 160.5
[M+H-H2O]+ 254.13566 145.9
[M+HCOO]- 316.13660 169.6
[M+CH3COO]- 330.15225 196.4
[M+Na-2H]- 292.11307 156.9
[M]+ 271.13785 147.2
[M]- 271.13895 147.2
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

patents stripe