CID 21683807

166947-09-7

Structural Information

Molecular Formula

C₁₀H₉F₃O

SMILES

C1=CC(=CC=C1CCC=O)C(F)(F)F

InChI

InChI=1S/C10H9F3O/c11-10(12,13)9-5-3-8(4-6-9)2-1-7-14/h3-7H,1-2H2

InChIKey

RAJLHYZMTYVILB-UHFFFAOYSA-N

Compound name

3-[4-(trifluoromethyl)phenyl]propanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 436
Patents: 202.06055 Da
Monoisotopic Mass: 2.5
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]+	203.06783	138.4
[M+Na]+	225.04977	147.3
[M-H]-	201.05327	138.3
[M+NH4]+	220.09437	157.8
[M+K]+	241.02371	144.2
[M+H-H2O]+	185.05781	130.5
[M+HCOO]-	247.05875	158.3
[M+CH3COO]-	261.07440	184.6
[M+Na-2H]-	223.03522	144.3
[M]+	202.06000	135.7
[M]-	202.06110	135.7

Literature stripe

literature stripe

Patent stripe

patents stripe