CID 64099713

2-[2-(propan-2-yl)oxan-4-yl]acetic acid

Structural Information

Molecular Formula
C10H18O3
SMILES
CC(C)C1CC(CCO1)CC(=O)O
InChI
InChI=1S/C10H18O3/c1-7(2)9-5-8(3-4-13-9)6-10(11)12/h7-9H,3-6H2,1-2H3,(H,11,12)
InChIKey
CAQOXHNBVLCOGG-UHFFFAOYSA-N
Compound name
2-(2-propan-2-yloxan-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

186.1256 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.13288 142.9
[M+Na]+ 209.11482 147.1
[M-H]- 185.11832 145.0
[M+NH4]+ 204.15942 160.5
[M+K]+ 225.08876 147.5
[M+H-H2O]+ 169.12286 137.5
[M+HCOO]- 231.12380 159.2
[M+CH3COO]- 245.13945 180.9
[M+Na-2H]- 207.10027 145.0
[M]+ 186.12505 140.4
[M]- 186.12615 140.4
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.