CID 20555

4478-10-8

Structural Information

Molecular Formula

C₁₀H₁₃Br

SMILES

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

InChI

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

InChIKey

XMIWWDSQSRUTKQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 212.02007 Da
Monoisotopic Mass: 4.3
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]+	213.027346	138.7
[M+Na]+	235.009288	150.6
[M-H]-	211.012794	145.5
[M+NH4]+	230.053893	161.7
[M+K]+	250.983228	139.9
[M+H-H2O]+	195.017330	139.5
[M+HCOO]-	257.018271	159.5
[M+CH3COO]-	271.033921	187.8
[M+Na-2H]-	232.994736	144.9
[M]+	212.01952142	157.7
[M]-	212.02061858	157.7

Literature stripe

literature stripe

Patent stripe

patents stripe