CID 104237

3-(chloromethyl)-4-methoxybenzaldehyde

Structural Information

Molecular Formula
C9H9ClO2
SMILES
COC1=C(C=C(C=C1)C=O)CCl
InChI
InChI=1S/C9H9ClO2/c1-12-9-3-2-7(6-11)4-8(9)5-10/h2-4,6H,5H2,1H3
InChIKey
LNKDOOILNUKDMI-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-4-methoxybenzaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

60
Patents

184.02911 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.036386 133.4
[M+Na]+ 207.018328 143.8
[M-H]- 183.021834 137.6
[M+NH4]+ 202.062933 154.8
[M+K]+ 222.992268 140.4
[M+H-H2O]+ 167.026370 129.0
[M+HCOO]- 229.027311 154.2
[M+CH3COO]- 243.042961 180.6
[M+Na-2H]- 205.003776 140.0
[M]+ 184.02856142 138.3
[M]- 184.02965858 138.3
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