CID 2775324

2-methylbenzotrifluoride

Structural Information

Molecular Formula

C₈H₇F₃

SMILES

CC1=CC=CC=C1C(F)(F)F

InChI

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

InChIKey

DVFVNJHIVAPTMS-UHFFFAOYSA-N

Compound name

1-methyl-2-(trifluoromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4549
Patents: 160.04999 Da
Monoisotopic Mass: 3.2
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]+	161.05727	136.3
[M+Na]+	183.03921	146.9
[M+NH4]+	178.08381	143.4
[M+K]+	199.01315	140.7
[M-H]-	159.04271	134.4
[M+Na-2H]-	181.02466	141.9
[M]+	160.04944	137.2
[M]-	160.05054	137.2

Literature stripe

literature stripe

Patent stripe

patents stripe