CID 6334921

Nsc697117

Structural Information

Molecular Formula

C₁₄H₁₃BN₄O

SMILES

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

InChI

InChI=1S/C14H13BN4O/c16-11-15-19-8-6-13(7-9-19)14(20)18-17-10-12-4-2-1-3-5-12/h1-9,17H,10H2,(H,18,20)/q+1

InChIKey

GQVUFBYGCYHKQN-UHFFFAOYSA-N

Compound name

None

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 264.11826 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]+	265.12554	165.9
[M+Na]+	287.10748	173.0
[M-H]-	263.11098	169.3
[M+NH4]+	282.15208	177.8
[M+K]+	303.08142	162.9
[M+H-H2O]+	247.11552	152.6
[M+HCOO]-	309.11646	185.4
[M+CH3COO]-	323.13211	204.6
[M+Na-2H]-	285.09293	173.1
[M]+	264.11771	158.0
[M]-	264.11881	158.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.