CID 24697559

2-(3-methylbutoxy)propanoic acid

Structural Information

Molecular Formula
C8H16O3
SMILES
CC(C)CCOC(C)C(=O)O
InChI
InChI=1S/C8H16O3/c1-6(2)4-5-11-7(3)8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10)
InChIKey
VQNVWLSAOXQIGS-UHFFFAOYSA-N
Compound name
2-(3-methylbutoxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

160.10994 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.11722 137.0
[M+Na]+ 183.09916 142.6
[M-H]- 159.10266 135.7
[M+NH4]+ 178.14376 157.0
[M+K]+ 199.07310 143.1
[M+H-H2O]+ 143.10720 132.3
[M+HCOO]- 205.10814 156.6
[M+CH3COO]- 219.12379 178.2
[M+Na-2H]- 181.08461 138.7
[M]+ 160.10939 138.8
[M]- 160.11049 138.8
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