CID 61493

3-(2-ethylbutoxy)propanoic acid

Structural Information

Molecular Formula
C9H18O3
SMILES
CCC(CC)COCCC(=O)O
InChI
InChI=1S/C9H18O3/c1-3-8(4-2)7-12-6-5-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChIKey
ZLPVZWUOBAHGNY-UHFFFAOYSA-N
Compound name
3-(2-ethylbutoxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

174.1256 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.13288 141.6
[M+Na]+ 197.11482 147.0
[M-H]- 173.11832 140.0
[M+NH4]+ 192.15942 161.2
[M+K]+ 213.08876 146.8
[M+H-H2O]+ 157.12286 136.7
[M+HCOO]- 219.12380 161.8
[M+CH3COO]- 233.13945 180.3
[M+Na-2H]- 195.10027 144.0
[M]+ 174.12505 144.5
[M]- 174.12615 144.5
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