CID 9556

Heptafluorobutyranilide

Structural Information

Molecular Formula

C₁₀H₆F₇NO

SMILES

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

InChI

InChI=1S/C10H6F7NO/c11-8(12,9(13,14)10(15,16)17)7(19)18-6-4-2-1-3-5-6/h1-5H,(H,18,19)

InChIKey

AFGARRAOIQHNDW-UHFFFAOYSA-N

Compound name

2,2,3,3,4,4,4-heptafluoro-N-phenylbutanamide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 10
Patents: 289.03375 Da
Monoisotopic Mass: 3.6
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]+	290.04103	153.6
[M+Na]+	312.02297	161.5
[M-H]-	288.02647	148.4
[M+NH4]+	307.06757	168.3
[M+K]+	327.99691	158.0
[M+H-H2O]+	272.03101	142.4
[M+HCOO]-	334.03195	165.9
[M+CH3COO]-	348.04760	200.9
[M+Na-2H]-	310.00842	158.4
[M]+	289.03320	142.5
[M]-	289.03430	142.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe