CID 3004402

Nsc650594

Structural Information

Molecular Formula
C23H27ClO5
SMILES
CCCOC1=C(C=C(C=C1)/C(=C(\C=O)/C2=CC(=C(C=C2)OC)OC)/Cl)OCCC
InChI
InChI=1S/C23H27ClO5/c1-5-11-28-20-10-8-17(14-22(20)29-12-6-2)23(24)18(15-25)16-7-9-19(26-3)21(13-16)27-4/h7-10,13-15H,5-6,11-12H2,1-4H3/b23-18-
InChIKey
SOSMMCSSERKRQU-NKFKGCMQSA-N
Compound name
(E)-3-chloro-2-(3,4-dimethoxyphenyl)-3-(3,4-dipropoxyphenyl)prop-2-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.1547 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.16198 198.7
[M+Na]+ 441.14392 205.4
[M-H]- 417.14742 205.0
[M+NH4]+ 436.18852 210.1
[M+K]+ 457.11786 200.9
[M+H-H2O]+ 401.15196 190.6
[M+HCOO]- 463.15290 215.0
[M+CH3COO]- 477.16855 226.6
[M+Na-2H]- 439.12937 196.6
[M]+ 418.15415 209.3
[M]- 418.15525 209.3
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.