CID 2517637

N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-n-[3-(trifluoromethyl)phenyl]acetamide

Structural Information

Molecular Formula

C₁₄H₁₀F₃N₃OS₂

SMILES

CC(=O)N(C1=CC=CC(=C1)C(F)(F)F)C2=NC(=CS2)CN=C=S

InChI

InChI=1S/C14H10F3N3OS2/c1-9(21)20(13-19-11(7-23-13)6-18-8-22)12-4-2-3-10(5-12)14(15,16)17/h2-5,7H,6H2,1H3

InChIKey

VCJRYZDMXZVGOE-UHFFFAOYSA-N

Compound name

N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 357.02173 Da
Monoisotopic Mass: 4.5
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]+	358.029006	176.1
[M+Na]+	380.010948	184.8
[M-H]-	356.014454	180.3
[M+NH4]+	375.055553	190.8
[M+K]+	395.984888	179.1
[M+H-H2O]+	340.018990	165.6
[M+HCOO]-	402.019931	188.1
[M+CH3COO]-	416.035581	217.0
[M+Na-2H]-	377.996396	174.7
[M]+	357.02118142	177.0
[M]-	357.02227858	177.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.