CID 3019436

Dtxsid801264588

Structural Information

Molecular Formula
C12H13ClO
SMILES
CCC(=C(C1=CC=C(C=C1)C)Cl)C=O
InChI
InChI=1S/C12H13ClO/c1-3-10(8-14)12(13)11-6-4-9(2)5-7-11/h4-8H,3H2,1-2H3
InChIKey
DDMFRVOYWCFQAL-UHFFFAOYSA-N
Compound name
2-[chloro-(4-methylphenyl)methylidene]butanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.06549 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.072766 143.8
[M+Na]+ 231.054708 151.9
[M-H]- 207.058214 147.4
[M+NH4]+ 226.099313 163.8
[M+K]+ 247.028648 147.5
[M+H-H2O]+ 191.062750 139.1
[M+HCOO]- 253.063691 161.6
[M+CH3COO]- 267.079341 186.6
[M+Na-2H]- 229.040156 147.0
[M]+ 208.06494142 146.0
[M]- 208.06603858 146.0
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.