CID 12939290

2,5,5-trimethyloxolane-2-carboxylic acid

Structural Information

Molecular Formula
C8H14O3
SMILES
CC1(CCC(O1)(C)C(=O)O)C
InChI
InChI=1S/C8H14O3/c1-7(2)4-5-8(3,11-7)6(9)10/h4-5H2,1-3H3,(H,9,10)
InChIKey
ZTXNQYYIGMEKGM-UHFFFAOYSA-N
Compound name
2,5,5-trimethyloxolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

158.0943 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.101576 130.2
[M+Na]+ 181.083518 138.3
[M-H]- 157.087024 133.5
[M+NH4]+ 176.128123 155.0
[M+K]+ 197.057458 138.9
[M+H-H2O]+ 141.091560 127.9
[M+HCOO]- 203.092501 150.3
[M+CH3COO]- 217.108151 173.0
[M+Na-2H]- 179.068966 136.3
[M]+ 158.09375142 130.5
[M]- 158.09484858 130.5
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