CID 2049785

Methyl 2-(chloromethyl)-3-furoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
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

literature stripe

Patent stripe

patents stripe