CID 97300

1-(trifluoromethanesulphonyl)imidazole

Structural Information

Molecular Formula

C₄H₃F₃N₂O₂S

SMILES

C1=CN(C=N1)S(=O)(=O)C(F)(F)F

InChI

InChI=1S/C4H3F3N2O2S/c5-4(6,7)12(10,11)9-2-1-8-3-9/h1-3H

InChIKey

YGABUCCNCBMODG-UHFFFAOYSA-N

Compound name

1-(trifluoromethylsulfonyl)imidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 214
Patents: 199.98674 Da
Monoisotopic Mass: 0.9
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]+	200.99402	133.0
[M+Na]+	222.97596	144.2
[M-H]-	198.97946	131.1
[M+NH4]+	218.02056	151.9
[M+K]+	238.94990	142.1
[M+H-H2O]+	182.98400	125.0
[M+HCOO]-	244.98494	146.8
[M+CH3COO]-	259.00059	176.3
[M+Na-2H]-	220.96141	137.6
[M]+	199.98619	132.0
[M]-	199.98729	132.0

Literature stripe

literature stripe

Patent stripe

patents stripe