CID 68708706

Tert-butyl 4-(hydroxymethyl)azepane-1-carboxylate

Structural Information

Molecular Formula
C12H23NO3
SMILES
CC(C)(C)OC(=O)N1CCCC(CC1)CO
InChI
InChI=1S/C12H23NO3/c1-12(2,3)16-11(15)13-7-4-5-10(9-14)6-8-13/h10,14H,4-9H2,1-3H3
InChIKey
CMUYBJHYEACLSY-UHFFFAOYSA-N
Compound name
tert-butyl 4-(hydroxymethyl)azepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

229.1678 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.17508 148.8
[M+Na]+ 252.15702 151.1
[M-H]- 228.16052 150.0
[M+NH4]+ 247.20162 163.8
[M+K]+ 268.13096 155.0
[M+H-H2O]+ 212.16506 142.9
[M+HCOO]- 274.16600 163.2
[M+CH3COO]- 288.18165 188.5
[M+Na-2H]- 250.14247 151.0
[M]+ 229.16725 143.8
[M]- 229.16835 143.8
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