CID 2898008

N-(1-((1-azepanylcarbothioyl)amino)-2,2,2-trichloroethyl)-3-bromobenzamide

Structural Information

Molecular Formula
C16H19BrCl3N3OS
SMILES
C1CCCN(CC1)C(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC(=CC=C2)Br
InChI
InChI=1S/C16H19BrCl3N3OS/c17-12-7-5-6-11(10-12)13(24)21-14(16(18,19)20)22-15(25)23-8-3-1-2-4-9-23/h5-7,10,14H,1-4,8-9H2,(H,21,24)(H,22,25)
InChIKey
VTWLWGUZGMYGCW-UHFFFAOYSA-N
Compound name
N-[1-(azepane-1-carbothioylamino)-2,2,2-trichloroethyl]-3-bromobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.94977 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.95705 183.8
[M+Na]+ 507.93899 191.1
[M-H]- 483.94249 189.5
[M+NH4]+ 502.98359 195.2
[M+K]+ 523.91293 181.8
[M+H-H2O]+ 467.94703 181.9
[M+HCOO]- 529.94797 180.6
[M+CH3COO]- 543.96362 225.6
[M+Na-2H]- 505.92444 184.1
[M]+ 484.94922 196.4
[M]- 484.95032 196.4
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.