CID 3019393

Mfllxfxipfsafe-uhfffaoysa-n

Structural Information

Molecular Formula

C₁₁H₁₀BrClO

SMILES

CCC(=C(C1=CC=C(C=C1)Br)Cl)C=O

InChI

InChI=1S/C11H10BrClO/c1-2-8(7-14)11(13)9-3-5-10(12)6-4-9/h3-7H,2H2,1H3

InChIKey

MFLLXFXIPFSAFE-UHFFFAOYSA-N

Compound name

2-[(4-bromophenyl)-chloromethylidene]butanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 271.96036 Da
Monoisotopic Mass: 3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	272.967636	149.5
[M+Na]+	294.949578	161.4
[M-H]-	270.953084	155.7
[M+NH4]+	289.994183	170.5
[M+K]+	310.923518	148.1
[M+H-H2O]+	254.957620	150.6
[M+HCOO]-	316.958561	165.3
[M+CH3COO]-	330.974211	193.4
[M+Na-2H]-	292.935026	154.3
[M]+	271.95981142	169.7
[M]-	271.96090858	169.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.