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]+ 259.201616 163.3
[M+Na]+ 281.183558 166.2
[M-H]- 257.187064 164.1
[M+NH4]+ 276.228163 178.9
[M+K]+ 297.157498 164.8
[M+H-H2O]+ 241.191600 157.4
[M+HCOO]- 303.192541 180.4
[M+CH3COO]- 317.208191 198.4
[M+Na-2H]- 279.169006 163.9
[M]+ 258.19379142 159.0
[M]- 258.19488858 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.