CID 72207167

Methyl 3-chloro-5-formylbenzoate

Structural Information

Molecular Formula
C9H7ClO3
SMILES
COC(=O)C1=CC(=CC(=C1)C=O)Cl
InChI
InChI=1S/C9H7ClO3/c1-13-9(12)7-2-6(5-11)3-8(10)4-7/h2-5H,1H3
InChIKey
JUCIYUKIAAFMJA-UHFFFAOYSA-N
Compound name
methyl 3-chloro-5-formylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

198.00838 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.01566 136.3
[M+Na]+ 220.99760 150.3
[M+NH4]+ 216.04220 144.5
[M+K]+ 236.97154 144.0
[M-H]- 197.00110 137.7
[M+Na-2H]- 218.98305 143.0
[M]+ 198.00783 138.9
[M]- 198.00893 138.9
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.