CID 13919082

Boc-val-chloromethylketone

Structural Information

Molecular Formula
C11H20ClNO3
SMILES
CC(C)[C@@H](C(=O)CCl)NC(=O)OC(C)(C)C
InChI
InChI=1S/C11H20ClNO3/c1-7(2)9(8(14)6-12)13-10(15)16-11(3,4)5/h7,9H,6H2,1-5H3,(H,13,15)/t9-/m0/s1
InChIKey
HQCFUDZWXVYJEF-VIFPVBQESA-N
Compound name
tert-butyl N-[(3S)-1-chloro-4-methyl-2-oxopentan-3-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

249.11317 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.12045 156.7
[M+Na]+ 272.10239 162.2
[M-H]- 248.10589 157.0
[M+NH4]+ 267.14699 174.8
[M+K]+ 288.07633 161.1
[M+H-H2O]+ 232.11043 153.0
[M+HCOO]- 294.11137 171.4
[M+CH3COO]- 308.12702 196.7
[M+Na-2H]- 270.08784 157.1
[M]+ 249.11262 160.8
[M]- 249.11372 160.8
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