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

12
Patents

246.17436 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.181636 150.9
[M+Na]+ 269.163578 154.0
[M-H]- 245.167084 151.9
[M+NH4]+ 264.208183 167.3
[M+K]+ 285.137518 157.4
[M+H-H2O]+ 229.171620 144.1
[M+HCOO]- 291.172561 165.9
[M+CH3COO]- 305.188211 195.1
[M+Na-2H]- 267.149026 153.7
[M]+ 246.17381142 143.9
[M]- 246.17490858 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