CID 32259

Triflumidate

Structural Information

Molecular Formula

C₁₇H₁₄F₃NO₅S

SMILES

CCOC(=O)N(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)S(=O)(=O)C(F)(F)F

InChI

InChI=1S/C17H14F3NO5S/c1-2-26-16(23)21(27(24,25)17(18,19)20)14-10-6-9-13(11-14)15(22)12-7-4-3-5-8-12/h3-11H,2H2,1H3

InChIKey

ULANGSAJTINEBA-UHFFFAOYSA-N

Compound name

ethyl N-(3-benzoylphenyl)-N-(trifluoromethylsulfonyl)carbamate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 2963
Patents: 401.05447 Da
Monoisotopic Mass: 4.2
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]+	402.061746	185.4
[M+Na]+	424.043688	191.6
[M-H]-	400.047194	189.3
[M+NH4]+	419.088293	196.3
[M+K]+	440.017628	188.9
[M+H-H2O]+	384.051730	174.7
[M+HCOO]-	446.052671	198.5
[M+CH3COO]-	460.068321	219.7
[M+Na-2H]-	422.029136	187.1
[M]+	401.05392142	187.1
[M]-	401.05501858	187.1

Literature stripe

literature stripe

Patent stripe

patents stripe