CID 2812838

Ccg-50427

Structural Information

Molecular Formula
C16H14F3N3OS
SMILES
C1=CC(=CC(=C1)NC(=O)N(CCC#N)CC2=CC=CS2)C(F)(F)F
InChI
InChI=1S/C16H14F3N3OS/c17-16(18,19)12-4-1-5-13(10-12)21-15(23)22(8-3-7-20)11-14-6-2-9-24-14/h1-2,4-6,9-10H,3,8,11H2,(H,21,23)
InChIKey
QEZBHFKZPZLYDN-UHFFFAOYSA-N
Compound name
1-(2-cyanoethyl)-1-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

353.08096 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.088236 184.7
[M+Na]+ 376.070178 192.6
[M-H]- 352.073684 187.5
[M+NH4]+ 371.114783 197.9
[M+K]+ 392.044118 187.7
[M+H-H2O]+ 336.078220 167.8
[M+HCOO]- 398.079161 197.6
[M+CH3COO]- 412.094811 224.1
[M+Na-2H]- 374.055626 183.4
[M]+ 353.08041142 178.5
[M]- 353.08150858 178.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.