CID 126844908

Tert-butyl 4-(aminomethyl)-4-fluoroazepane-1-carboxylate

Structural Information

Molecular Formula
C12H23FN2O2
SMILES
CC(C)(C)OC(=O)N1CCCC(CC1)(CN)F
InChI
InChI=1S/C12H23FN2O2/c1-11(2,3)17-10(16)15-7-4-5-12(13,9-14)6-8-15/h4-9,14H2,1-3H3
InChIKey
RZYCZJFHVWKUCW-UHFFFAOYSA-N
Compound name
tert-butyl 4-(aminomethyl)-4-fluoroazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

246.17436 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.18164 150.9
[M+Na]+ 269.16358 154.0
[M-H]- 245.16708 151.9
[M+NH4]+ 264.20818 167.3
[M+K]+ 285.13752 157.4
[M+H-H2O]+ 229.17162 144.1
[M+HCOO]- 291.17256 165.9
[M+CH3COO]- 305.18821 195.1
[M+Na-2H]- 267.14903 153.7
[M]+ 246.17381 143.9
[M]- 246.17491 143.9
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