CID 3004401

Nsc650593

Structural Information

Molecular Formula
C21H23ClO5
SMILES
CCOC1=C(C=C(C=C1)/C(=C(\C=O)/C2=CC(=C(C=C2)OC)OC)/Cl)OCC
InChI
InChI=1S/C21H23ClO5/c1-5-26-18-10-8-15(12-20(18)27-6-2)21(22)16(13-23)14-7-9-17(24-3)19(11-14)25-4/h7-13H,5-6H2,1-4H3/b21-16-
InChIKey
CDZCOLUKLVIYQS-PGMHBOJBSA-N
Compound name
(E)-3-chloro-3-(3,4-diethoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.1234 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.13068 189.4
[M+Na]+ 413.11262 197.0
[M-H]- 389.11612 196.1
[M+NH4]+ 408.15722 202.0
[M+K]+ 429.08656 192.9
[M+H-H2O]+ 373.12066 181.7
[M+HCOO]- 435.12160 206.4
[M+CH3COO]- 449.13725 220.8
[M+Na-2H]- 411.09807 188.4
[M]+ 390.12285 199.3
[M]- 390.12395 199.3
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.