CID 74788579

3-bromo-5-isopropylbenzaldehyde

Structural Information

Molecular Formula

C₁₀H₁₁BrO

SMILES

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

InChI

InChI=1S/C10H11BrO/c1-7(2)9-3-8(6-12)4-10(11)5-9/h3-7H,1-2H3

InChIKey

DHRBQVRECXNDKZ-UHFFFAOYSA-N

Compound name

3-bromo-5-propan-2-ylbenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
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]+	227.006606	140.1
[M+Na]+	248.988548	152.1
[M-H]-	224.992054	146.8
[M+NH4]+	244.033153	162.4
[M+K]+	264.962488	141.3
[M+H-H2O]+	208.996590	140.6
[M+HCOO]-	270.997531	161.3
[M+CH3COO]-	285.013181	188.8
[M+Na-2H]-	246.973996	146.3
[M]+	225.99878142	159.8
[M]-	225.99987858	159.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe