CID 141208045

1196501-59-3

Structural Information

Molecular Formula

C₇H₅F₃INS

SMILES

C1=CC(=C(C=C1SC(F)(F)F)I)N

InChI

InChI=1S/C7H5F3INS/c8-7(9,10)13-4-1-2-6(12)5(11)3-4/h1-3H,12H2

InChIKey

NNJPCFXNQZJXHV-UHFFFAOYSA-N

Compound name

2-iodo-4-(trifluoromethylsulfanyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 318.91394 Da
Monoisotopic Mass: 3.6
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]+	319.92122	148.0
[M+Na]+	341.90316	150.4
[M-H]-	317.90666	141.1
[M+NH4]+	336.94776	162.1
[M+K]+	357.87710	152.1
[M+H-H2O]+	301.91120	136.4
[M+HCOO]-	363.91214	158.4
[M+CH3COO]-	377.92779	194.5
[M+Na-2H]-	339.88861	138.2
[M]+	318.91339	141.9
[M]-	318.91449	141.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe