CID 12359837

2-(propan-2-yl)oxane-4-carbaldehyde

Structural Information

Molecular Formula
C9H16O2
SMILES
CC(C)C1CC(CCO1)C=O
InChI
InChI=1S/C9H16O2/c1-7(2)9-5-8(6-10)3-4-11-9/h6-9H,3-5H2,1-2H3
InChIKey
KFXJMCXUMDOSFK-UHFFFAOYSA-N
Compound name
2-propan-2-yloxane-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

156.11504 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.122316 134.2
[M+Na]+ 179.104258 139.5
[M-H]- 155.107764 137.8
[M+NH4]+ 174.148863 153.9
[M+K]+ 195.078198 140.2
[M+H-H2O]+ 139.112300 128.9
[M+HCOO]- 201.113241 153.2
[M+CH3COO]- 215.128891 177.5
[M+Na-2H]- 177.089706 138.6
[M]+ 156.11449142 132.4
[M]- 156.11558858 132.4
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