CID 691086

124014-00-2

Structural Information

Molecular Formula
C12H9ClO3
SMILES
COC1=C(C=C(C=C1)C2=CC=C(O2)C=O)Cl
InChI
InChI=1S/C12H9ClO3/c1-15-12-4-2-8(6-10(12)13)11-5-3-9(7-14)16-11/h2-7H,1H3
InChIKey
ZPFXNBOOLWTXFB-UHFFFAOYSA-N
Compound name
5-(3-chloro-4-methoxyphenyl)furan-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

236.02402 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.03130 147.4
[M+Na]+ 259.01324 158.7
[M-H]- 235.01674 155.8
[M+NH4]+ 254.05784 167.0
[M+K]+ 274.98718 155.6
[M+H-H2O]+ 219.02128 142.2
[M+HCOO]- 281.02222 168.6
[M+CH3COO]- 295.03787 188.4
[M+Na-2H]- 256.99869 152.4
[M]+ 236.02347 154.1
[M]- 236.02457 154.1
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