CID 47002840

Methyl 5-(chloromethyl)furan-3-carboxylate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

174.00838 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.015656 131.8
[M+Na]+ 196.997598 141.7
[M-H]- 173.001104 136.5
[M+NH4]+ 192.042203 153.6
[M+K]+ 212.971538 140.7
[M+H-H2O]+ 157.005640 127.8
[M+HCOO]- 219.006581 152.1
[M+CH3COO]- 233.022231 175.7
[M+Na-2H]- 194.983046 137.4
[M]+ 174.00783142 137.4
[M]- 174.00892858 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

No literature data available for this compound.

Patent stripe

patents stripe