CID 15959237

Benzotriazole ester, 5

Structural Information

Molecular Formula

C₁₄H₁₂N₄O₂

SMILES

CNC1=CC=C(C=C1)C(=O)ON2C3=CC=CC=C3N=N2

InChI

InChI=1S/C14H12N4O2/c1-15-11-8-6-10(7-9-11)14(19)20-18-13-5-3-2-4-12(13)16-17-18/h2-9,15H,1H3

InChIKey

JXCSDPIXSVMCBQ-UHFFFAOYSA-N

Compound name

benzotriazol-1-yl 4-(methylamino)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 268.09604 Da
Monoisotopic Mass: 2.9
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]+	269.103316	158.1
[M+Na]+	291.085258	167.9
[M-H]-	267.088764	162.8
[M+NH4]+	286.129863	172.9
[M+K]+	307.059198	163.6
[M+H-H2O]+	251.093300	148.5
[M+HCOO]-	313.094241	181.2
[M+CH3COO]-	327.109891	170.4
[M+Na-2H]-	289.070706	165.6
[M]+	268.09549142	161.2
[M]-	268.09658858	161.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.