CID 15959238

Benzotriazole ester, 6

Structural Information

Molecular Formula

C₁₇H₁₈N₄O₂

SMILES

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

InChI

InChI=1S/C17H18N4O2/c1-3-20(4-2)14-11-9-13(10-12-14)17(22)23-21-16-8-6-5-7-15(16)18-19-21/h5-12H,3-4H2,1-2H3

InChIKey

UMVUTRLLCXJRMI-UHFFFAOYSA-N

Compound name

benzotriazol-1-yl 4-(diethylamino)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 0
Patents: 310.14297 Da
Monoisotopic Mass: 3.8
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]+	311.150246	172.1
[M+Na]+	333.132188	180.5
[M-H]-	309.135694	177.6
[M+NH4]+	328.176793	185.7
[M+K]+	349.106128	177.0
[M+H-H2O]+	293.140230	161.6
[M+HCOO]-	355.141171	194.5
[M+CH3COO]-	369.156821	210.3
[M+Na-2H]-	331.117636	177.2
[M]+	310.14242142	177.4
[M]-	310.14351858	177.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.