CID 3791869

1-(2-butenoyl)-1h-benzotriazole

Structural Information

Molecular Formula

C₁₀H₉N₃O

SMILES

CC=CC(=O)N1C2=CC=CC=C2N=N1

InChI

InChI=1S/C10H9N3O/c1-2-5-10(14)13-9-7-4-3-6-8(9)11-12-13/h2-7H,1H3

InChIKey

QYJRVRUTXXZMAD-UHFFFAOYSA-N

Compound name

1-(benzotriazol-1-yl)but-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 187.07455 Da
Monoisotopic Mass: 1.8
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]+	188.08183	139.0
[M+Na]+	210.06377	149.9
[M-H]-	186.06727	140.2
[M+NH4]+	205.10837	157.8
[M+K]+	226.03771	146.3
[M+H-H2O]+	170.07181	131.1
[M+HCOO]-	232.07275	161.1
[M+CH3COO]-	246.08840	180.7
[M+Na-2H]-	208.04922	146.2
[M]+	187.07400	141.5
[M]-	187.07510	141.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe