CID 13148442

Tert-butyl 5-hydroxypentanoate

Structural Information

Molecular Formula
C9H18O3
SMILES
CC(C)(C)OC(=O)CCCCO
InChI
InChI=1S/C9H18O3/c1-9(2,3)12-8(11)6-4-5-7-10/h10H,4-7H2,1-3H3
InChIKey
VVRUZHFNXIEHKI-UHFFFAOYSA-N
Compound name
tert-butyl 5-hydroxypentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

131
Patents

174.1256 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.132876 141.2
[M+Na]+ 197.114818 147.4
[M-H]- 173.118324 140.0
[M+NH4]+ 192.159423 161.2
[M+K]+ 213.088758 147.2
[M+H-H2O]+ 157.122860 137.0
[M+HCOO]- 219.123801 160.9
[M+CH3COO]- 233.139451 178.4
[M+Na-2H]- 195.100266 145.7
[M]+ 174.12505142 144.1
[M]- 174.12614858 144.1
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