CID 3066728

Carbamothioic acid, (4-bromophenyl)-, o-(2-benzoyl-4-nitrophenyl) ester

Structural Information

Molecular Formula
C20H13BrN2O4S
SMILES
C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)[N+](=O)[O-])C3=C(C=CC(=C3)Br)NC(=O)S
InChI
InChI=1S/C20H13BrN2O4S/c21-13-6-9-18(22-20(25)28)16(10-13)15-8-7-14(23(26)27)11-17(15)19(24)12-4-2-1-3-5-12/h1-11H,(H2,22,25,28)
InChIKey
WXFIJTHWHCQBEI-UHFFFAOYSA-N
Compound name
[2-(2-benzoyl-4-nitrophenyl)-4-bromophenyl]carbamothioic S-acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.97794 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.98522 178.9
[M+Na]+ 478.96716 183.8
[M+NH4]+ 474.01176 182.7
[M+K]+ 494.94110 184.3
[M-H]- 454.97066 184.2
[M+Na-2H]- 476.95261 185.4
[M]+ 455.97739 180.3
[M]- 455.97849 180.3
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.