CID 5154313

N-(1-(((2-bromoanilino)carbothioyl)amino)2,2,2-tri-cl-et)-3,3-dimethylbutanamide

Structural Information

Molecular Formula
C15H19BrCl3N3OS
SMILES
CC(C)(C)CC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC1=CC=CC=C1Br
InChI
InChI=1S/C15H19BrCl3N3OS/c1-14(2,3)8-11(23)21-12(15(17,18)19)22-13(24)20-10-7-5-4-6-9(10)16/h4-7,12H,8H2,1-3H3,(H,21,23)(H2,20,22,24)
InChIKey
LGZPSGRGDXPYMS-UHFFFAOYSA-N
Compound name
N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.94977 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.95705 187.7
[M+Na]+ 495.93899 196.1
[M-H]- 471.94249 192.2
[M+NH4]+ 490.98359 201.3
[M+K]+ 511.91293 179.9
[M+H-H2O]+ 455.94703 188.3
[M+HCOO]- 517.94797 186.7
[M+CH3COO]- 531.96362 228.3
[M+Na-2H]- 493.92444 189.1
[M]+ 472.94922 207.4
[M]- 472.95032 207.4
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.