CID 3004399

Nsc650591

Structural Information

Molecular Formula
C18H17ClO4
SMILES
COC1=C(C=C(C=C1)/C(=C(\C=O)/C2=CC(=CC=C2)OC)/Cl)OC
InChI
InChI=1S/C18H17ClO4/c1-21-14-6-4-5-12(9-14)15(11-20)18(19)13-7-8-16(22-2)17(10-13)23-3/h4-11H,1-3H3/b18-15-
InChIKey
HXCCUGDXENOORV-SDXDJHTJSA-N
Compound name
(E)-3-chloro-3-(3,4-dimethoxyphenyl)-2-(3-methoxyphenyl)prop-2-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.08154 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.08882 173.4
[M+Na]+ 355.07076 181.7
[M-H]- 331.07426 180.4
[M+NH4]+ 350.11536 188.2
[M+K]+ 371.04470 177.4
[M+H-H2O]+ 315.07880 166.4
[M+HCOO]- 377.07974 191.3
[M+CH3COO]- 391.09539 208.7
[M+Na-2H]- 353.05621 174.6
[M]+ 332.08099 180.5
[M]- 332.08209 180.5
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.