CID 23143898

3-(3-chloropropoxy)-4-methoxybenzaldehyde

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

228.05533 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.062606 145.8
[M+Na]+ 251.044548 155.2
[M-H]- 227.048054 149.6
[M+NH4]+ 246.089153 165.2
[M+K]+ 267.018488 151.9
[M+H-H2O]+ 211.052590 140.7
[M+HCOO]- 273.053531 166.1
[M+CH3COO]- 287.069181 188.6
[M+Na-2H]- 249.029996 151.2
[M]+ 228.05478142 152.9
[M]- 228.05587858 152.9
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