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

5
Patents

249.11317 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.120446 156.7
[M+Na]+ 272.102388 162.2
[M-H]- 248.105894 157.0
[M+NH4]+ 267.146993 174.8
[M+K]+ 288.076328 161.1
[M+H-H2O]+ 232.110430 153.0
[M+HCOO]- 294.111371 171.4
[M+CH3COO]- 308.127021 196.7
[M+Na-2H]- 270.087836 157.1
[M]+ 249.11262142 160.8
[M]- 249.11371858 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