CID 22087498

1-bromo-2-methyl-4-(propan-2-yl)benzene

Structural Information

Molecular Formula

C₁₀H₁₃Br

SMILES

CC1=C(C=CC(=C1)C(C)C)Br

InChI

InChI=1S/C10H13Br/c1-7(2)9-4-5-10(11)8(3)6-9/h4-7H,1-3H3

InChIKey

JYXOCDNYFHKKIE-UHFFFAOYSA-N

Compound name

1-bromo-2-methyl-4-propan-2-ylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 212.02007 Da
Monoisotopic Mass: 4.1
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]+	213.02735	138.7
[M+Na]+	235.00929	150.6
[M-H]-	211.01279	145.5
[M+NH4]+	230.05389	161.7
[M+K]+	250.98323	139.9
[M+H-H2O]+	195.01733	139.5
[M+HCOO]-	257.01827	159.5
[M+CH3COO]-	271.03392	187.8
[M+Na-2H]-	232.99474	144.9
[M]+	212.01952	157.7
[M]-	212.02062	157.7

Literature stripe

literature stripe

Patent stripe

patents stripe