CID 73011106

Dtxsid401269500

Structural Information

Molecular Formula

C₁₁H₁₃BrO

SMILES

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

InChI

InChI=1S/C11H13BrO/c1-11(2,3)9-4-5-10(12)8(6-9)7-13/h4-7H,1-3H3

InChIKey

DWEWHEDCZHKXHK-UHFFFAOYSA-N

Compound name

2-bromo-5-tert-butylbenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 240.01498 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]+	241.02226	145.2
[M+Na]+	263.00420	157.6
[M-H]-	239.00770	152.0
[M+NH4]+	258.04880	167.2
[M+K]+	278.97814	146.5
[M+H-H2O]+	223.01224	146.0
[M+HCOO]-	285.01318	165.5
[M+CH3COO]-	299.02883	190.5
[M+Na-2H]-	260.98965	152.6
[M]+	240.01443	165.3
[M]-	240.01553	165.3

Literature stripe

literature stripe

Patent stripe

patents stripe