CID 11746345

2-bromobenzenebutanal

Structural Information

Molecular Formula

C₁₀H₁₁BrO

SMILES

C1=CC=C(C(=C1)CCCC=O)Br

InChI

InChI=1S/C10H11BrO/c11-10-7-2-1-5-9(10)6-3-4-8-12/h1-2,5,7-8H,3-4,6H2

InChIKey

KPTHBSKNZZSKGN-UHFFFAOYSA-N

Compound name

4-(2-bromophenyl)butanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 225.99933 Da
Monoisotopic Mass: 2.7
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]+	227.00661	140.6
[M+Na]+	248.98855	152.0
[M-H]-	224.99205	146.8
[M+NH4]+	244.03315	162.6
[M+K]+	264.96249	140.8
[M+H-H2O]+	208.99659	140.9
[M+HCOO]-	270.99753	162.7
[M+CH3COO]-	285.01318	187.0
[M+Na-2H]-	246.97400	148.6
[M]+	225.99878	160.5
[M]-	225.99988	160.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe