CID 145915588

2402789-38-0

Structural Information

Molecular Formula
C12H22BrNO3
SMILES
CC(C)(C)[C@@H](C(=O)CBr)NC(=O)OC(C)(C)C
InChI
InChI=1S/C12H22BrNO3/c1-11(2,3)9(8(15)7-13)14-10(16)17-12(4,5)6/h9H,7H2,1-6H3,(H,14,16)/t9-/m1/s1
InChIKey
GERQPZNLINQGPB-SECBINFHSA-N
Compound name
tert-butyl N-[(3S)-1-bromo-4,4-dimethyl-2-oxopentan-3-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.0783 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.08558 166.6
[M+Na]+ 330.06752 174.8
[M-H]- 306.07102 169.2
[M+NH4]+ 325.11212 185.1
[M+K]+ 346.04146 165.1
[M+H-H2O]+ 290.07556 166.5
[M+HCOO]- 352.07650 182.2
[M+CH3COO]- 366.09215 203.8
[M+Na-2H]- 328.05297 169.8
[M]+ 307.07775 186.9
[M]- 307.07885 186.9
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.