CID 57408101

1379803-64-1

Structural Information

Molecular Formula

C₆H₄F₅N₃S

SMILES

C1=CC2=NNN=C2C=C1S(F)(F)(F)(F)F

InChI

InChI=1S/C6H4F5N3S/c7-15(8,9,10,11)4-1-2-5-6(3-4)13-14-12-5/h1-3H,(H,12,13,14)

InChIKey

XQJPVKFJVHRARI-UHFFFAOYSA-N

Compound name

2H-benzotriazol-5-yl(pentafluoro)-lambda6-sulfane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 245.00461 Da
Monoisotopic Mass: 4.3
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]+	246.01189	131.3
[M+Na]+	267.99383	145.4
[M-H]-	243.99733	126.0
[M+NH4]+	263.03843	148.3
[M+K]+	283.96777	139.6
[M+H-H2O]+	228.00187	121.8
[M+HCOO]-	290.00281	142.5
[M+CH3COO]-	304.01846	143.5
[M+Na-2H]-	265.97928	134.4
[M]+	245.00406	127.9
[M]-	245.00516	127.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe