CID 44788

3-ethyl-2-hydroxyheptanoic acid

Structural Information

Molecular Formula
C9H18O3
SMILES
CCCCC(CC)C(C(=O)O)O
InChI
InChI=1S/C9H18O3/c1-3-5-6-7(4-2)8(10)9(11)12/h7-8,10H,3-6H2,1-2H3,(H,11,12)
InChIKey
DJDGGSPGQFGVMX-UHFFFAOYSA-N
Compound name
3-ethyl-2-hydroxyheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

174.1256 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.13288 141.3
[M+Na]+ 197.11482 148.8
[M+NH4]+ 192.15942 147.1
[M+K]+ 213.08876 145.7
[M-H]- 173.11832 138.3
[M+Na-2H]- 195.10027 141.8
[M]+ 174.12505 141.0
[M]- 174.12615 141.0
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