CID 13829252

Tert-butyl 5-chloropentanoate

Structural Information

Molecular Formula
C9H17ClO2
SMILES
CC(C)(C)OC(=O)CCCCCl
InChI
InChI=1S/C9H17ClO2/c1-9(2,3)12-8(11)6-4-5-7-10/h4-7H2,1-3H3
InChIKey
YCUQZCRPSSEQGE-UHFFFAOYSA-N
Compound name
tert-butyl 5-chloropentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

192.0917 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.09898 142.8
[M+Na]+ 215.08092 150.3
[M-H]- 191.08442 143.1
[M+NH4]+ 210.12552 163.7
[M+K]+ 231.05486 148.3
[M+H-H2O]+ 175.08896 139.5
[M+HCOO]- 237.08990 159.4
[M+CH3COO]- 251.10555 182.9
[M+Na-2H]- 213.06637 147.4
[M]+ 192.09115 148.0
[M]- 192.09225 148.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe