CID 73716626

Dtxsid501265999

Structural Information

Molecular Formula
C12H12Cl2O
SMILES
C1=CC=C(C=C1)C(=C(CCCCl)C=O)Cl
InChI
InChI=1S/C12H12Cl2O/c13-8-4-7-11(9-15)12(14)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2
InChIKey
RAINYFIXCSEFJY-UHFFFAOYSA-N
Compound name
5-chloro-2-[chloro(phenyl)methylidene]pentanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.02652 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.033796 150.6
[M+Na]+ 265.015738 158.1
[M-H]- 241.019244 153.0
[M+NH4]+ 260.060343 169.2
[M+K]+ 280.989678 152.0
[M+H-H2O]+ 225.023780 146.2
[M+HCOO]- 287.024721 163.2
[M+CH3COO]- 301.040371 190.1
[M+Na-2H]- 263.001186 153.6
[M]+ 242.02597142 153.5
[M]- 242.02706858 153.5
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.