CID 3692410

117632-84-5

Structural Information

Molecular Formula

C₇H₄F₃N₃O₂S

SMILES

C1=CC=C2C(=C1)N=NN2S(=O)(=O)C(F)(F)F

InChI

InChI=1S/C7H4F3N3O2S/c8-7(9,10)16(14,15)13-6-4-2-1-3-5(6)11-12-13/h1-4H

InChIKey

QTTZLMGXPHZYKR-UHFFFAOYSA-N

Compound name

1-(trifluoromethylsulfonyl)benzotriazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 66
Patents: 250.99763 Da
Monoisotopic Mass: 2.0
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]+	252.00491	146.8
[M+Na]+	273.98685	160.2
[M-H]-	249.99035	145.1
[M+NH4]+	269.03145	163.7
[M+K]+	289.96079	156.2
[M+H-H2O]+	233.99489	138.2
[M+HCOO]-	295.99583	159.7
[M+CH3COO]-	310.01148	186.4
[M+Na-2H]-	271.97230	153.4
[M]+	250.99708	148.3
[M]-	250.99818	148.3

Literature stripe

literature stripe

Patent stripe

patents stripe