CID 240052

3-chloro-4,5-dimethoxybenzaldehyde

Structural Information

Molecular Formula
C9H9ClO3
SMILES
COC1=C(C(=CC(=C1)C=O)Cl)OC
InChI
InChI=1S/C9H9ClO3/c1-12-8-4-6(5-11)3-7(10)9(8)13-2/h3-5H,1-2H3
InChIKey
AMZCHEDPEAQEMC-UHFFFAOYSA-N
Compound name
3-chloro-4,5-dimethoxybenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

111
Patents

200.02402 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.031296 135.5
[M+Na]+ 223.013238 146.7
[M-H]- 199.016744 140.1
[M+NH4]+ 218.057843 156.4
[M+K]+ 238.987178 143.9
[M+H-H2O]+ 183.021280 131.1
[M+HCOO]- 245.022221 156.5
[M+CH3COO]- 259.037871 183.8
[M+Na-2H]- 220.998686 141.4
[M]+ 200.02347142 142.2
[M]- 200.02456858 142.2
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