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]+ 199.015656 134.9
[M+Na]+ 220.997598 145.4
[M-H]- 197.001104 139.3
[M+NH4]+ 216.042203 155.6
[M+K]+ 236.971538 142.4
[M+H-H2O]+ 181.005640 130.6
[M+HCOO]- 243.006581 155.2
[M+CH3COO]- 257.022231 181.9
[M+Na-2H]- 218.983046 140.3
[M]+ 198.00783142 139.9
[M]- 198.00892858 139.9
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

patents stripe