CID 53423311

2-[chloro(phenyl)methylidene]pentanal

Structural Information

Molecular Formula
C12H13ClO
SMILES
CCCC(=C(C1=CC=CC=C1)Cl)C=O
InChI
InChI=1S/C12H13ClO/c1-2-6-11(9-14)12(13)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3
InChIKey
MUMFVCMDWBXRMP-UHFFFAOYSA-N
Compound name
2-[chloro(phenyl)methylidene]pentanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.06549 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.072766 144.9
[M+Na]+ 231.054708 152.1
[M-H]- 207.058214 148.1
[M+NH4]+ 226.099313 164.6
[M+K]+ 247.028648 147.6
[M+H-H2O]+ 191.062750 139.9
[M+HCOO]- 253.063691 162.7
[M+CH3COO]- 267.079341 185.5
[M+Na-2H]- 229.040156 148.7
[M]+ 208.06494142 146.7
[M]- 208.06603858 146.7
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.