CID 4511299

3-br-n-(2,2,2-tri-cl-1-(((2,6-di-br-4-me-anilino)carbothioyl)amino)et)benzamide

Structural Information

Molecular Formula
C17H13Br3Cl3N3OS
SMILES
CC1=CC(=C(C(=C1)Br)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC(=CC=C2)Br)Br
InChI
InChI=1S/C17H13Br3Cl3N3OS/c1-8-5-11(19)13(12(20)6-8)24-16(28)26-15(17(21,22)23)25-14(27)9-3-2-4-10(18)7-9/h2-7,15H,1H3,(H,25,27)(H2,24,26,28)
InChIKey
ZTRMTHAQUDHGJP-UHFFFAOYSA-N
Compound name
3-bromo-N-[2,2,2-trichloro-1-[(2,6-dibromo-4-methylphenyl)carbamothioylamino]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.7395 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.74678 186.3
[M+Na]+ 671.72872 193.4
[M-H]- 647.73222 192.1
[M+NH4]+ 666.77332 195.1
[M+K]+ 687.70266 173.8
[M+H-H2O]+ 631.73676 198.4
[M+HCOO]- 693.73770 183.6
[M+CH3COO]- 707.75335 247.5
[M+Na-2H]- 669.71417 186.1
[M]+ 648.73895 225.6
[M]- 648.74005 225.6
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.