CID 6449399

Brn 3550413

Structural Information

Molecular Formula
C14H13ClO2
SMILES
CCCC1=C/C(=C\C2=CC=CC=C2Cl)/C(=O)O1
InChI
InChI=1S/C14H13ClO2/c1-2-5-12-9-11(14(16)17-12)8-10-6-3-4-7-13(10)15/h3-4,6-9H,2,5H2,1H3/b11-8+
InChIKey
CJBXWZIRMBFWPZ-DHZHZOJOSA-N
Compound name
(3E)-3-[(2-chlorophenyl)methylidene]-5-propylfuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.06041 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.06769 155.0
[M+Na]+ 271.04963 164.9
[M-H]- 247.05313 162.6
[M+NH4]+ 266.09423 174.1
[M+K]+ 287.02357 160.2
[M+H-H2O]+ 231.05767 149.6
[M+HCOO]- 293.05861 174.0
[M+CH3COO]- 307.07426 191.2
[M+Na-2H]- 269.03508 157.8
[M]+ 248.05986 158.7
[M]- 248.06096 158.7
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

No patent data available for this compound.