CID 6334922

Nsc698276

Structural Information

Molecular Formula

C₁₅H₁₂BF₃N₄O

SMILES

[B](C#N)[N+]1=CC=C(C=C1)C(=O)NNCC2=CC(=CC=C2)C(F)(F)F

InChI

InChI=1S/C15H12BF3N4O/c17-15(18,19)13-3-1-2-11(8-13)9-21-22-14(24)12-4-6-23(7-5-12)16-10-20/h1-8,21H,9H2,(H,22,24)/q+1

InChIKey

ZQBOPEOTMMNPLT-UHFFFAOYSA-N

Compound name

None

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 332.10562 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]+	333.11290	175.8
[M+Na]+	355.09484	183.3
[M-H]-	331.09834	175.6
[M+NH4]+	350.13944	185.2
[M+K]+	371.06878	172.9
[M+H-H2O]+	315.10288	160.3
[M+HCOO]-	377.10382	190.8
[M+CH3COO]-	391.11947	215.2
[M+Na-2H]-	353.08029	181.1
[M]+	332.10507	164.9
[M]-	332.10617	164.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.