CID 4610841

4-(3-chloropropoxy)-3-methoxybenzaldehyde

Structural Information

Molecular Formula
C11H13ClO3
SMILES
COC1=C(C=CC(=C1)C=O)OCCCCl
InChI
InChI=1S/C11H13ClO3/c1-14-11-7-9(8-13)3-4-10(11)15-6-2-5-12/h3-4,7-8H,2,5-6H2,1H3
InChIKey
SPGULLHQDRWGDU-UHFFFAOYSA-N
Compound name
4-(3-chloropropoxy)-3-methoxybenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

130
Patents

228.05533 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.06261 146.0
[M+Na]+ 251.04455 159.8
[M+NH4]+ 246.08915 154.2
[M+K]+ 267.01849 152.3
[M-H]- 227.04805 147.8
[M+Na-2H]- 249.03000 152.6
[M]+ 228.05478 148.8
[M]- 228.05588 148.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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