CID 20152488

4-(tert-butoxy)butanoic acid

Structural Information

Molecular Formula
C8H16O3
SMILES
CC(C)(C)OCCCC(=O)O
InChI
InChI=1S/C8H16O3/c1-8(2,3)11-6-4-5-7(9)10/h4-6H2,1-3H3,(H,9,10)
InChIKey
VPQYEQPKLWDOHK-UHFFFAOYSA-N
Compound name
4-[(2-methylpropan-2-yl)oxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

160.10994 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.11722 136.3
[M+Na]+ 183.09916 142.9
[M-H]- 159.10266 135.2
[M+NH4]+ 178.14376 156.7
[M+K]+ 199.07310 142.9
[M+H-H2O]+ 143.10720 132.3
[M+HCOO]- 205.10814 156.4
[M+CH3COO]- 219.12379 176.0
[M+Na-2H]- 181.08461 141.3
[M]+ 160.10939 138.9
[M]- 160.11049 138.9
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