CID 23113828

3-bromo-2,4,5-trimethylbenzaldehyde

Structural Information

Molecular Formula

C₁₀H₁₁BrO

SMILES

CC1=CC(=C(C(=C1C)Br)C)C=O

InChI

InChI=1S/C10H11BrO/c1-6-4-9(5-12)8(3)10(11)7(6)2/h4-5H,1-3H3

InChIKey

ZMUHRKMXUHUBHP-UHFFFAOYSA-N

Compound name

3-bromo-2,4,5-trimethylbenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 225.99933 Da
Monoisotopic Mass: 3.2
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	139.1
[M+Na]+	248.98855	144.2
[M+NH4]+	244.03315	144.5
[M+K]+	264.96249	143.4
[M-H]-	224.99205	140.3
[M+Na-2H]-	246.97400	142.9
[M]+	225.99878	139.1
[M]-	225.99988	139.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe