CID 6334935

Nsc676927

Structural Information

Molecular Formula

C₉H₈BF₃N₄O

SMILES

[B](C#N)[N+]1=CC=C(C=C1)C(=O)NNCC(F)(F)F

InChI

InChI=1S/C9H7BF3N4O/c11-9(12,13)5-15-16-8(18)7-1-3-17(4-2-7)10-6-14/h1-4,18H,5H2/p+1

InChIKey

ACDWWQLEGQNWHC-UHFFFAOYSA-O

Compound name

None

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 256.0743 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]+	257.08158	150.4
[M+Na]+	279.06352	158.1
[M-H]-	255.06702	148.3
[M+NH4]+	274.10812	163.0
[M+K]+	295.03746	150.7
[M+H-H2O]+	239.07156	136.6
[M+HCOO]-	301.07250	166.3
[M+CH3COO]-	315.08815	201.9
[M+Na-2H]-	277.04897	157.5
[M]+	256.07375	139.5
[M]-	256.07485	139.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.