CID 12652793

2-(2,2-dimethyloxan-4-yl)acetic acid

Structural Information

Molecular Formula
C9H16O3
SMILES
CC1(CC(CCO1)CC(=O)O)C
InChI
InChI=1S/C9H16O3/c1-9(2)6-7(3-4-12-9)5-8(10)11/h7H,3-6H2,1-2H3,(H,10,11)
InChIKey
HVXMUCXKBKGMSF-UHFFFAOYSA-N
Compound name
2-(2,2-dimethyloxan-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

172.10994 Da
Monoisotopic Mass

0.9
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

literature stripe

Patent stripe

patents stripe