CID 2773741

261763-01-3

Structural Information

Molecular Formula

C₈H₅ClF₄O

SMILES

COC1=C(C(=CC(=C1)C(F)(F)F)Cl)F

InChI

InChI=1S/C8H5ClF4O/c1-14-6-3-4(8(11,12)13)2-5(9)7(6)10/h2-3H,1H3

InChIKey

HROFCMRAPMYLRR-UHFFFAOYSA-N

Compound name

1-chloro-2-fluoro-3-methoxy-5-(trifluoromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 227.9965 Da
Monoisotopic Mass: 3.5
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]+	229.00378	136.5
[M+Na]+	250.98572	148.6
[M-H]-	226.98922	136.0
[M+NH4]+	246.03032	156.3
[M+K]+	266.95966	144.2
[M+H-H2O]+	210.99376	129.2
[M+HCOO]-	272.99470	151.3
[M+CH3COO]-	287.01035	188.5
[M+Na-2H]-	248.97117	141.2
[M]+	227.99595	135.4
[M]-	227.99705	135.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe