CID 75065

Methyl 5-(chloromethyl)-2-furoate

Structural Information

Molecular Formula
C7H7ClO3
SMILES
COC(=O)C1=CC=C(O1)CCl
InChI
InChI=1S/C7H7ClO3/c1-10-7(9)6-3-2-5(4-8)11-6/h2-3H,4H2,1H3
InChIKey
PWXMEBZOKUPCST-UHFFFAOYSA-N
Compound name
methyl 5-(chloromethyl)furan-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

585
Patents

174.00838 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.01566 131.8
[M+Na]+ 196.99760 141.7
[M-H]- 173.00110 136.5
[M+NH4]+ 192.04220 153.6
[M+K]+ 212.97154 140.7
[M+H-H2O]+ 157.00564 127.8
[M+HCOO]- 219.00658 152.1
[M+CH3COO]- 233.02223 175.7
[M+Na-2H]- 194.98305 137.4
[M]+ 174.00783 137.4
[M]- 174.00893 137.4
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