CID 1278110

329078-63-9

Structural Information

Molecular Formula
C16H12ClF3N2OS
SMILES
C1=CC=C(C=C1)CNC(=S)C(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F
InChI
InChI=1S/C16H12ClF3N2OS/c17-13-7-6-11(8-12(13)16(18,19)20)22-14(23)15(24)21-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,21,24)(H,22,23)
InChIKey
VMPKBXXOKLQXRF-UHFFFAOYSA-N
Compound name
2-(benzylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-sulfanylideneacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.0311 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.03838 178.2
[M+Na]+ 395.02032 185.6
[M-H]- 371.02382 180.9
[M+NH4]+ 390.06492 191.2
[M+K]+ 410.99426 177.9
[M+H-H2O]+ 355.02836 168.9
[M+HCOO]- 417.02930 188.1
[M+CH3COO]- 431.04495 215.3
[M+Na-2H]- 393.00577 178.6
[M]+ 372.03055 176.7
[M]- 372.03165 176.7
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.