CID 13152545

4-n-butylbenzotrifluoride

Structural Information

Molecular Formula

C₁₁H₁₃F₃

SMILES

CCCCC1=CC=C(C=C1)C(F)(F)F

InChI

InChI=1S/C11H13F3/c1-2-3-4-9-5-7-10(8-6-9)11(12,13)14/h5-8H,2-4H2,1H3

InChIKey

BYTSRLZSSBMPSN-UHFFFAOYSA-N

Compound name

1-butyl-4-(trifluoromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 156
Patents: 202.09694 Da
Monoisotopic Mass: 4.7
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]+	203.10422	141.1
[M+Na]+	225.08616	149.3
[M-H]-	201.08966	140.8
[M+NH4]+	220.13076	160.6
[M+K]+	241.06010	146.1
[M+H-H2O]+	185.09420	133.2
[M+HCOO]-	247.09514	160.2
[M+CH3COO]-	261.11079	186.6
[M+Na-2H]-	223.07161	146.4
[M]+	202.09639	138.0
[M]-	202.09749	138.0

Literature stripe

literature stripe

Patent stripe

patents stripe