CID 21882608

Tert-butyl n-(1-methyl-4-oxocyclohexyl)carbamate

Structural Information

Molecular Formula
C12H21NO3
SMILES
CC1(CCC(=O)CC1)NC(=O)OC(C)(C)C
InChI
InChI=1S/C12H21NO3/c1-11(2,3)16-10(15)13-12(4)7-5-9(14)6-8-12/h5-8H2,1-4H3,(H,13,15)
InChIKey
YIVQKLSACUDWHD-UHFFFAOYSA-N
Compound name
tert-butyl N-(1-methyl-4-oxocyclohexyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

115
Patents

227.15215 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.159426 152.1
[M+Na]+ 250.141368 157.0
[M-H]- 226.144874 155.1
[M+NH4]+ 245.185973 172.1
[M+K]+ 266.115308 156.7
[M+H-H2O]+ 210.149410 147.6
[M+HCOO]- 272.150351 170.9
[M+CH3COO]- 286.166001 190.6
[M+Na-2H]- 248.126816 156.5
[M]+ 227.15160142 150.5
[M]- 227.15269858 150.5
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