CID 3019219

Cmrggsdhvdgwqe-uhfffaoysa-n

Structural Information

Molecular Formula
C12H12Cl2O
SMILES
CCCC(=C(C1=CC=C(C=C1)Cl)Cl)C=O
InChI
InChI=1S/C12H12Cl2O/c1-2-3-10(8-15)12(14)9-4-6-11(13)7-5-9/h4-8H,2-3H2,1H3
InChIKey
CMRGGSDHVDGWQE-UHFFFAOYSA-N
Compound name
2-[chloro-(4-chlorophenyl)methylidene]pentanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.02652 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.033796 149.6
[M+Na]+ 265.015738 158.1
[M-H]- 241.019244 152.4
[M+NH4]+ 260.060343 168.6
[M+K]+ 280.989678 152.1
[M+H-H2O]+ 225.023780 145.6
[M+HCOO]- 287.024721 162.3
[M+CH3COO]- 301.040371 191.2
[M+Na-2H]- 263.001186 152.0
[M]+ 242.02597142 152.9
[M]- 242.02706858 152.9
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.