CID 87537

Ethyl 3-hydroxy-3-methylbutanoate

Structural Information

Molecular Formula
C7H14O3
SMILES
CCOC(=O)CC(C)(C)O
InChI
InChI=1S/C7H14O3/c1-4-10-6(8)5-7(2,3)9/h9H,4-5H2,1-3H3
InChIKey
HKEDUIGHSRRIKD-UHFFFAOYSA-N
Compound name
ethyl 3-hydroxy-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

222
Patents

146.0943 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.10158 131.6
[M+Na]+ 169.08352 138.6
[M-H]- 145.08702 130.7
[M+NH4]+ 164.12812 152.6
[M+K]+ 185.05746 138.8
[M+H-H2O]+ 129.09156 127.8
[M+HCOO]- 191.09250 152.0
[M+CH3COO]- 205.10815 173.0
[M+Na-2H]- 167.06897 137.2
[M]+ 146.09375 133.8
[M]- 146.09485 133.8
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