CID 43134917

224957-21-5

Structural Information

Molecular Formula

C₉H₇F₃N₂S

SMILES

C1=CC2=C(C=C1C(F)(F)F)N=C(S2)CN

InChI

InChI=1S/C9H7F3N2S/c10-9(11,12)5-1-2-7-6(3-5)14-8(4-13)15-7/h1-3H,4,13H2

InChIKey

BUNQRTHGGUSUHA-UHFFFAOYSA-N

Compound name

[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 232.0282 Da
Monoisotopic Mass: 2.2
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]+	233.03548	145.5
[M+Na]+	255.01742	154.7
[M+NH4]+	250.06202	152.2
[M+K]+	270.99136	149.2
[M-H]-	231.02092	143.3
[M+Na-2H]-	253.00287	149.4
[M]+	232.02765	146.4
[M]-	232.02875	146.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe