CID 5072876

92022-07-6

Structural Information

Molecular Formula

C₁₃H₁₁Br

SMILES

CC1=C(C=CC(=C1)C2=CC=CC=C2)Br

InChI

InChI=1S/C13H11Br/c1-10-9-12(7-8-13(10)14)11-5-3-2-4-6-11/h2-9H,1H3

InChIKey

XYXSPXSTVLIYNL-UHFFFAOYSA-N

Compound name

1-bromo-2-methyl-4-phenylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 246.00441 Da
Monoisotopic Mass: 4.6
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]+	247.01169	146.1
[M+Na]+	268.99363	157.9
[M-H]-	244.99713	155.6
[M+NH4]+	264.03823	167.3
[M+K]+	284.96757	146.2
[M+H-H2O]+	229.00167	146.0
[M+HCOO]-	291.00261	168.3
[M+CH3COO]-	305.01826	161.7
[M+Na-2H]-	266.97908	154.2
[M]+	246.00386	164.3
[M]-	246.00496	164.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe