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 142.6
[M+Na]+ 197.11482 147.3
[M-H]- 173.11832 139.6
[M+NH4]+ 192.15942 161.3
[M+K]+ 213.08876 146.6
[M+H-H2O]+ 157.12286 137.9
[M+HCOO]- 219.12380 160.3
[M+CH3COO]- 233.13945 178.6
[M+Na-2H]- 195.10027 143.1
[M]+ 174.12505 142.8
[M]- 174.12615 142.8
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