CID 165797330

En300-37456405

Structural Information

Molecular Formula
C13H26N2O3
SMILES
CC(C)(C)OC(=O)N[C@@H]1C[C@@H](CC[C@@H]1CN)CO
InChI
InChI=1S/C13H26N2O3/c1-13(2,3)18-12(17)15-11-6-9(8-16)4-5-10(11)7-14/h9-11,16H,4-8,14H2,1-3H3,(H,15,17)/t9-,10-,11-/m1/s1
InChIKey
VLKYLHFZXACFIU-GMTAPVOTSA-N
Compound name
tert-butyl N-[(1R,2R,5R)-2-(aminomethyl)-5-(hydroxymethyl)cyclohexyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.19434 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.20162 163.3
[M+Na]+ 281.18356 166.2
[M-H]- 257.18706 164.1
[M+NH4]+ 276.22816 178.9
[M+K]+ 297.15750 164.8
[M+H-H2O]+ 241.19160 157.4
[M+HCOO]- 303.19254 180.4
[M+CH3COO]- 317.20819 198.4
[M+Na-2H]- 279.16901 163.9
[M]+ 258.19379 159.0
[M]- 258.19489 159.0
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

No patent data available for this compound.