CID 57791089

944145-92-0

Structural Information

Molecular Formula
C12H25NO3
SMILES
CC(C)C[C@H](CCO)NC(=O)OC(C)(C)C
InChI
InChI=1S/C12H25NO3/c1-9(2)8-10(6-7-14)13-11(15)16-12(3,4)5/h9-10,14H,6-8H2,1-5H3,(H,13,15)/t10-/m0/s1
InChIKey
WDNUNTNGUOKMFE-JTQLQIEISA-N
Compound name
tert-butyl N-[(3R)-1-hydroxy-5-methylhexan-3-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

231.18344 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.19072 159.3
[M+Na]+ 254.17266 162.9
[M-H]- 230.17616 157.6
[M+NH4]+ 249.21726 176.5
[M+K]+ 270.14660 163.0
[M+H-H2O]+ 214.18070 154.2
[M+HCOO]- 276.18164 177.1
[M+CH3COO]- 290.19729 193.5
[M+Na-2H]- 252.15811 159.9
[M]+ 231.18289 161.1
[M]- 231.18399 161.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe