CID 2796674

3-methylfuran-2-carbonyl chloride

Structural Information

Molecular Formula
C6H5ClO2
SMILES
CC1=C(OC=C1)C(=O)Cl
InChI
InChI=1S/C6H5ClO2/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3
InChIKey
DFXNZMRXFMWEGQ-UHFFFAOYSA-N
Compound name
3-methylfuran-2-carbonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

134
Patents

143.9978 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.005076 124.0
[M+Na]+ 166.987018 134.4
[M-H]- 142.990524 128.9
[M+NH4]+ 162.031623 147.0
[M+K]+ 182.960958 133.1
[M+H-H2O]+ 126.995060 120.3
[M+HCOO]- 188.996001 144.3
[M+CH3COO]- 203.011651 171.3
[M+Na-2H]- 164.972466 130.1
[M]+ 143.99725142 127.8
[M]- 143.99834858 127.8
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