CID 291973

2-(ethyl carboxy)-3-methylbutanoic acid

Structural Information

Molecular Formula
C8H14O4
SMILES
CCOC(=O)C(C(C)C)C(=O)O
InChI
InChI=1S/C8H14O4/c1-4-12-8(11)6(5(2)3)7(9)10/h5-6H,4H2,1-3H3,(H,9,10)
InChIKey
HIAMVOUYSXARIQ-UHFFFAOYSA-N
Compound name
2-ethoxycarbonyl-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

174.0892 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.09648 137.9
[M+Na]+ 197.07842 143.6
[M-H]- 173.08192 136.8
[M+NH4]+ 192.12302 157.3
[M+K]+ 213.05236 144.6
[M+H-H2O]+ 157.08646 133.3
[M+HCOO]- 219.08740 157.0
[M+CH3COO]- 233.10305 179.6
[M+Na-2H]- 195.06387 138.5
[M]+ 174.08865 139.8
[M]- 174.08975 139.8
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