CID 43556128

1153983-38-0

Structural Information

Molecular Formula

C₉H₆F₃N₃S

SMILES

C1=CC=C(C(=C1)C2=NSC(=N2)N)C(F)(F)F

InChI

InChI=1S/C9H6F3N3S/c10-9(11,12)6-4-2-1-3-5(6)7-14-8(13)16-15-7/h1-4H,(H2,13,14,15)

InChIKey

RHTNXMWAXRDMFC-UHFFFAOYSA-N

Compound name

3-[2-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 245.02345 Da
Monoisotopic Mass: 3.0
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]+	246.03073	145.7
[M+Na]+	268.01267	156.7
[M-H]-	244.01617	146.6
[M+NH4]+	263.05727	162.7
[M+K]+	283.98661	151.6
[M+H-H2O]+	228.02071	136.1
[M+HCOO]-	290.02165	160.6
[M+CH3COO]-	304.03730	190.3
[M+Na-2H]-	265.99812	147.8
[M]+	245.02290	142.6
[M]-	245.02400	142.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe