CID 12640148

77554-89-3

Structural Information

Molecular Formula
C9H16O3
SMILES
CC(C)C1CC(CCO1)C(=O)O
InChI
InChI=1S/C9H16O3/c1-6(2)8-5-7(9(10)11)3-4-12-8/h6-8H,3-5H2,1-2H3,(H,10,11)
InChIKey
OANZNLSVCHRGLN-UHFFFAOYSA-N
Compound name
2-propan-2-yloxane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

172.10994 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.117216 138.2
[M+Na]+ 195.099158 142.8
[M-H]- 171.102664 140.4
[M+NH4]+ 190.143763 156.4
[M+K]+ 211.073098 143.5
[M+H-H2O]+ 155.107200 133.0
[M+HCOO]- 217.108141 154.8
[M+CH3COO]- 231.123791 177.9
[M+Na-2H]- 193.084606 140.8
[M]+ 172.10939142 135.3
[M]- 172.11048858 135.3
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