CID 10931706

2-methyl-3-(oxolan-2-yl)propanoic acid

Structural Information

Molecular Formula
C8H14O3
SMILES
CC(CC1CCCO1)C(=O)O
InChI
InChI=1S/C8H14O3/c1-6(8(9)10)5-7-3-2-4-11-7/h6-7H,2-5H2,1H3,(H,9,10)
InChIKey
IHVOMWXXVTYVBQ-UHFFFAOYSA-N
Compound name
2-methyl-3-(oxolan-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

158.0943 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.101576 135.6
[M+Na]+ 181.083518 140.5
[M-H]- 157.087024 137.8
[M+NH4]+ 176.128123 155.8
[M+K]+ 197.057458 141.2
[M+H-H2O]+ 141.091560 130.6
[M+HCOO]- 203.092501 154.6
[M+CH3COO]- 217.108151 173.3
[M+Na-2H]- 179.068966 138.0
[M]+ 158.09375142 133.9
[M]- 158.09484858 133.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe