CID 6334931

Nsc676925

Structural Information

Molecular Formula

C₁₅H₁₃BCl₂N₄O

SMILES

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

InChI

InChI=1S/C15H12BCl2N4O/c1-10(12-2-3-13(17)14(18)8-12)20-21-15(23)11-4-6-22(7-5-11)16-9-19/h2-8,10,23H,1H3/p+1

InChIKey

ZCCXALWDQXKTBZ-UHFFFAOYSA-O

Compound name

None

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 346.05594 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]+	347.06322	182.7
[M+Na]+	369.04516	191.8
[M-H]-	345.04866	185.7
[M+NH4]+	364.08976	193.4
[M+K]+	385.01910	179.6
[M+H-H2O]+	329.05320	171.4
[M+HCOO]-	391.05414	192.5
[M+CH3COO]-	405.06979	217.0
[M+Na-2H]-	367.03061	185.8
[M]+	346.05539	178.7
[M]-	346.05649	178.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.