CID 6334928

Nsc672811

Structural Information

Molecular Formula

C₁₅H₁₅BN₄O

SMILES

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

InChI

InChI=1S/C15H14BN4O/c1-12(13-5-3-2-4-6-13)18-19-15(21)14-7-9-20(10-8-14)16-11-17/h2-10,12,21H,1H3/p+1

InChIKey

PSHPOQZVUXRKKJ-UHFFFAOYSA-O

Compound name

None

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 278.13388 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]+	279.14116	171.2
[M+Na]+	301.12310	177.6
[M-H]-	277.12660	174.5
[M+NH4]+	296.16770	182.4
[M+K]+	317.09704	167.8
[M+H-H2O]+	261.13114	157.8
[M+HCOO]-	323.13208	189.5
[M+CH3COO]-	337.14773	208.0
[M+Na-2H]-	299.10855	176.8
[M]+	278.13333	163.0
[M]-	278.13443	163.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.