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]+ 272.145676 154.4
[M+Na]+ 294.127618 159.6
[M-H]- 270.131124 156.7
[M+NH4]+ 289.172223 169.7
[M+K]+ 310.101558 160.5
[M+H-H2O]+ 254.135660 145.9
[M+HCOO]- 316.136601 169.6
[M+CH3COO]- 330.152251 196.4
[M+Na-2H]- 292.113066 156.9
[M]+ 271.13785142 147.2
[M]- 271.13894858 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