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

138
Patents

227.15215 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.15943 152.1
[M+Na]+ 250.14137 157.0
[M-H]- 226.14487 155.1
[M+NH4]+ 245.18597 172.1
[M+K]+ 266.11531 156.7
[M+H-H2O]+ 210.14941 147.6
[M+HCOO]- 272.15035 170.9
[M+CH3COO]- 286.16600 190.6
[M+Na-2H]- 248.12682 156.5
[M]+ 227.15160 150.5
[M]- 227.15270 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