CID 42553286

902836-47-9

Structural Information

Molecular Formula
C12H13ClO2
SMILES
C1COCCC1(C=O)C2=CC=CC=C2Cl
InChI
InChI=1S/C12H13ClO2/c13-11-4-2-1-3-10(11)12(9-14)5-7-15-8-6-12/h1-4,9H,5-8H2
InChIKey
VLDLOMXOOPWPHR-UHFFFAOYSA-N
Compound name
4-(2-chlorophenyl)oxane-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.06041 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.06769 146.8
[M+Na]+ 247.04963 154.2
[M-H]- 223.05313 153.7
[M+NH4]+ 242.09423 166.2
[M+K]+ 263.02357 151.3
[M+H-H2O]+ 207.05767 141.1
[M+HCOO]- 269.05861 162.7
[M+CH3COO]- 283.07426 184.7
[M+Na-2H]- 245.03508 153.7
[M]+ 224.05986 146.4
[M]- 224.06096 146.4
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.