CID 138040312

2-(3,3-dimethyloxan-2-yl)acetic acid

Structural Information

Molecular Formula
C9H16O3
SMILES
CC1(CCCOC1CC(=O)O)C
InChI
InChI=1S/C9H16O3/c1-9(2)4-3-5-12-7(9)6-8(10)11/h7H,3-6H2,1-2H3,(H,10,11)
InChIKey
USNMHWNWOFHPTG-UHFFFAOYSA-N
Compound name
2-(3,3-dimethyloxan-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

172.10994 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.11722 137.0
[M+Na]+ 195.09916 142.8
[M-H]- 171.10266 139.6
[M+NH4]+ 190.14376 157.3
[M+K]+ 211.07310 143.3
[M+H-H2O]+ 155.10720 132.7
[M+HCOO]- 217.10814 154.7
[M+CH3COO]- 231.12379 176.5
[M+Na-2H]- 193.08461 142.2
[M]+ 172.10939 135.1
[M]- 172.11049 135.1
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

No patent data available for this compound.