CID 4646953

3-bromo-n-(1-(((2-bromoanilino)carbothioyl)amino)-2,2,2-trichloroethyl)benzamide

Structural Information

Molecular Formula
C16H12Br2Cl3N3OS
SMILES
C1=CC=C(C(=C1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC(=CC=C2)Br)Br
InChI
InChI=1S/C16H12Br2Cl3N3OS/c17-10-5-3-4-9(8-10)13(25)23-14(16(19,20)21)24-15(26)22-12-7-2-1-6-11(12)18/h1-8,14H,(H,23,25)(H2,22,24,26)
InChIKey
WIOIVCYJIHYUJN-UHFFFAOYSA-N
Compound name
3-bromo-N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.81335 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.82063 181.1
[M+Na]+ 579.80257 190.2
[M-H]- 555.80607 188.4
[M+NH4]+ 574.84717 192.8
[M+K]+ 595.77651 169.9
[M+H-H2O]+ 539.81061 187.9
[M+HCOO]- 601.81155 180.4
[M+CH3COO]- 615.82720 237.1
[M+Na-2H]- 577.78802 183.6
[M]+ 556.81280 214.6
[M]- 556.81390 214.6
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.