CID 137838482

2095411-16-6

Structural Information

Molecular Formula
C9H11F3N2OS
SMILES
C1=CC=C(C=C1)S(=NCCN)(=O)C(F)(F)F
InChI
InChI=1S/C9H11F3N2OS/c10-9(11,12)16(15,14-7-6-13)8-4-2-1-3-5-8/h1-5H,6-7,13H2
InChIKey
BZKOZRCBWYZGFG-UHFFFAOYSA-N
Compound name
2-[[oxo-phenyl-(trifluoromethyl)-lambda6-sulfanylidene]amino]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.05441 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.06169 148.9
[M+Na]+ 275.04363 156.5
[M-H]- 251.04713 149.3
[M+NH4]+ 270.08823 166.1
[M+K]+ 291.01757 152.6
[M+H-H2O]+ 235.05167 139.8
[M+HCOO]- 297.05261 165.1
[M+CH3COO]- 311.06826 194.8
[M+Na-2H]- 273.02908 153.6
[M]+ 252.05386 145.4
[M]- 252.05496 145.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.