CID 18988198

125325-26-0

Structural Information

Molecular Formula

C₁₁H₁₃F₃

SMILES

CC(C)CC1=CC=C(C=C1)C(F)(F)F

InChI

InChI=1S/C11H13F3/c1-8(2)7-9-3-5-10(6-4-9)11(12,13)14/h3-6,8H,7H2,1-2H3

InChIKey

POVFWAQIEYIPBL-UHFFFAOYSA-N

Compound name

1-(2-methylpropyl)-4-(trifluoromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 281
Patents: 202.09694 Da
Monoisotopic Mass: 4.4
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	140.9
[M+Na]+	225.08616	148.8
[M-H]-	201.08966	140.7
[M+NH4]+	220.13076	160.3
[M+K]+	241.06010	146.1
[M+H-H2O]+	185.09420	133.1
[M+HCOO]-	247.09514	159.0
[M+CH3COO]-	261.11079	187.5
[M+Na-2H]-	223.07161	145.0
[M]+	202.09639	137.1
[M]-	202.09749	137.1

Literature stripe

literature stripe

Patent stripe

patents stripe