CID 3004103

Nsc627593

Structural Information

Molecular Formula
C17H15ClO3
SMILES
COC1=C(C=C(C=C1)/C(=C(\C=O)/C2=CC=CC=C2)/Cl)OC
InChI
InChI=1S/C17H15ClO3/c1-20-15-9-8-13(10-16(15)21-2)17(18)14(11-19)12-6-4-3-5-7-12/h3-11H,1-2H3/b17-14-
InChIKey
JYUILEZKWSVWEJ-VKAVYKQESA-N
Compound name
(E)-3-chloro-3-(3,4-dimethoxyphenyl)-2-phenylprop-2-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.07098 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.07826 166.7
[M+Na]+ 325.06020 174.6
[M-H]- 301.06370 173.4
[M+NH4]+ 320.10480 182.5
[M+K]+ 341.03414 169.8
[M+H-H2O]+ 285.06824 159.8
[M+HCOO]- 347.06918 184.6
[M+CH3COO]- 361.08483 202.5
[M+Na-2H]- 323.04565 168.9
[M]+ 302.07043 171.5
[M]- 302.07153 171.5
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.