CID 136246

3-methylbenzotrifluoride

Structural Information

Molecular Formula

C₈H₇F₃

SMILES

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

InChI

InChI=1S/C8H7F3/c1-6-3-2-4-7(5-6)8(9,10)11/h2-5H,1H3

InChIKey

VJYXZJGDFJJDGF-UHFFFAOYSA-N

Compound name

1-methyl-3-(trifluoromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7564
Patents: 160.04999 Da
Monoisotopic Mass: 3.3
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]+	161.05727	126.6
[M+Na]+	183.03921	136.2
[M-H]-	159.04271	127.0
[M+NH4]+	178.08381	147.9
[M+K]+	199.01315	133.7
[M+H-H2O]+	143.04725	119.4
[M+HCOO]-	205.04819	146.8
[M+CH3COO]-	219.06384	177.6
[M+Na-2H]-	181.02466	133.7
[M]+	160.04944	122.5
[M]-	160.05054	122.5

Literature stripe

literature stripe

Patent stripe

patents stripe