CID 58444641

119199-90-5

Structural Information

Molecular Formula

C₉H₁₂BrOP

SMILES

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

InChI

InChI=1S/C9H12BrOP/c1-12(2,11)7-8-3-5-9(10)6-4-8/h3-6H,7H2,1-2H3

InChIKey

FGJPFDJNTTYULW-UHFFFAOYSA-N

Compound name

1-bromo-4-(dimethylphosphorylmethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 245.98091 Da
Monoisotopic Mass: 1.6
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]+	246.98819	155.9
[M+Na]+	268.97013	167.7
[M-H]-	244.97363	161.3
[M+NH4]+	264.01473	177.8
[M+K]+	284.94407	156.6
[M+H-H2O]+	228.97817	154.3
[M+HCOO]-	290.97911	181.2
[M+CH3COO]-	304.99476	191.0
[M+Na-2H]-	266.95558	160.3
[M]+	245.98036	176.2
[M]-	245.98146	176.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe