CID 5100613

35351-32-7

Structural Information

Molecular Formula
C8H9ClO3
SMILES
CC1=C(C=C(O1)CCl)C(=O)OC
InChI
InChI=1S/C8H9ClO3/c1-5-7(8(10)11-2)3-6(4-9)12-5/h3H,4H2,1-2H3
InChIKey
DFCNNNDDPZDIOT-UHFFFAOYSA-N
Compound name
methyl 5-(chloromethyl)-2-methylfuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

188.02402 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.03130 135.7
[M+Na]+ 211.01324 146.2
[M-H]- 187.01674 140.7
[M+NH4]+ 206.05784 157.4
[M+K]+ 226.98718 144.9
[M+H-H2O]+ 171.02128 131.9
[M+HCOO]- 233.02222 155.7
[M+CH3COO]- 247.03787 179.8
[M+Na-2H]- 208.99869 140.2
[M]+ 188.02347 142.1
[M]- 188.02457 142.1
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