CID 101910810

1622923-51-6

Structural Information

Molecular Formula

C₈H₄BF₃NO

SMILES

[B-](C(=O)C1=CC=C(C=C1)C#N)(F)(F)F

InChI

InChI=1S/C8H4BF3NO/c10-9(11,12)8(14)7-3-1-6(5-13)2-4-7/h1-4H/q-1

InChIKey

DDXTUGVRQSWHIY-UHFFFAOYSA-N

Compound name

(4-cyanobenzoyl)-trifluoroboranuide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 198.0338 Da
Monoisotopic Mass: None
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]+	199.04108	135.6
[M+Na]+	221.02302	145.7
[M-H]-	197.02652	133.9
[M+NH4]+	216.06762	152.2
[M+K]+	236.99696	142.5
[M+H-H2O]+	181.03106	123.7
[M+HCOO]-	243.03200	151.2
[M+CH3COO]-	257.04765	192.9
[M+Na-2H]-	219.00847	139.5
[M]+	198.03325	124.9
[M]-	198.03435	124.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.