CID 76542528

4-(oxan-4-yl)benzaldehyde

Structural Information

Molecular Formula
C12H14O2
SMILES
C1COCCC1C2=CC=C(C=C2)C=O
InChI
InChI=1S/C12H14O2/c13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12/h1-4,9,12H,5-8H2
InChIKey
KBWACNUZFFPOKQ-UHFFFAOYSA-N
Compound name
4-(oxan-4-yl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

190.09938 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.106656 140.2
[M+Na]+ 213.088598 145.9
[M-H]- 189.092104 146.9
[M+NH4]+ 208.133203 158.1
[M+K]+ 229.062538 144.7
[M+H-H2O]+ 173.096640 133.4
[M+HCOO]- 235.097581 160.8
[M+CH3COO]- 249.113231 181.4
[M+Na-2H]- 211.074046 146.6
[M]+ 190.09883142 137.5
[M]- 190.09992858 137.5
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

patents stripe