CID 51980073

2-[(2r,6s)-2,6-dimethyloxan-4-yl]acetic acid

Structural Information

Molecular Formula
C9H16O3
SMILES
C[C@@H]1CC(C[C@@H](O1)C)CC(=O)O
InChI
InChI=1S/C9H16O3/c1-6-3-8(5-9(10)11)4-7(2)12-6/h6-8H,3-5H2,1-2H3,(H,10,11)/t6-,7+,8?
InChIKey
BKTNOWDCQOFYEY-DHBOJHSNSA-N
Compound name
2-[(2R,6S)-2,6-dimethyloxan-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

172.10994 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.11722 137.4
[M+Na]+ 195.09916 143.2
[M-H]- 171.10266 140.0
[M+NH4]+ 190.14376 156.0
[M+K]+ 211.07310 143.4
[M+H-H2O]+ 155.10720 132.4
[M+HCOO]- 217.10814 155.1
[M+CH3COO]- 231.12379 178.2
[M+Na-2H]- 193.08461 140.7
[M]+ 172.10939 135.6
[M]- 172.11049 135.6
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