CID 9990781

Bromoprehnitene

Structural Information

Molecular Formula

C₁₀H₁₃Br

SMILES

CC1=C(C(=C(C=C1)CBr)C)C

InChI

InChI=1S/C10H13Br/c1-7-4-5-10(6-11)9(3)8(7)2/h4-5H,6H2,1-3H3

InChIKey

FJVNGXCGSWJLTJ-UHFFFAOYSA-N

Compound name

1-(bromomethyl)-2,3,4-trimethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 212.02007 Da
Monoisotopic Mass: 4.2
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	137.3
[M+Na]+	235.00929	150.3
[M-H]-	211.01279	144.4
[M+NH4]+	230.05389	160.6
[M+K]+	250.98323	139.3
[M+H-H2O]+	195.01733	138.2
[M+HCOO]-	257.01827	159.1
[M+CH3COO]-	271.03392	188.1
[M+Na-2H]-	232.99474	144.1
[M]+	212.01952	157.2
[M]-	212.02062	157.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe