CID 54488680

Cis-(2-hydroxymethyl-cyclohexyl)-carbamic acid tert-butyl ester

Structural Information

Molecular Formula
C12H23NO3
SMILES
CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1CO
InChI
InChI=1S/C12H23NO3/c1-12(2,3)16-11(15)13-10-7-5-4-6-9(10)8-14/h9-10,14H,4-8H2,1-3H3,(H,13,15)/t9-,10-/m0/s1
InChIKey
XUFBETUUQRMWRY-UWVGGRQHSA-N
Compound name
tert-butyl N-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

229.1678 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.17508 155.3
[M+Na]+ 252.15702 158.6
[M-H]- 228.16052 156.5
[M+NH4]+ 247.20162 172.5
[M+K]+ 268.13096 157.6
[M+H-H2O]+ 212.16506 149.8
[M+HCOO]- 274.16600 172.4
[M+CH3COO]- 288.18165 189.4
[M+Na-2H]- 250.14247 157.8
[M]+ 229.16725 152.1
[M]- 229.16835 152.1
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