CID 2776445

175137-14-1

Structural Information

Molecular Formula

C₁₁H₆ClF₃N₂O

SMILES

C1=CC=C(C=C1)N2C(=C(C=N2)C(=O)Cl)C(F)(F)F

InChI

InChI=1S/C11H6ClF3N2O/c12-10(18)8-6-16-17(9(8)11(13,14)15)7-4-2-1-3-5-7/h1-6H

InChIKey

FSZPLNSWCMTQRJ-UHFFFAOYSA-N

Compound name

1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 274.0121 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]+	275.01938	156.9
[M+Na]+	297.00132	167.2
[M+NH4]+	292.04592	162.0
[M+K]+	312.97526	163.5
[M-H]-	273.00482	154.1
[M+Na-2H]-	294.98677	162.1
[M]+	274.01155	157.5
[M]-	274.01265	157.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe