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 188.8
[M+Na]+ 478.96716 196.3
[M-H]- 454.97066 200.3
[M+NH4]+ 474.01176 199.9
[M+K]+ 494.94110 179.5
[M+H-H2O]+ 438.97520 189.3
[M+HCOO]- 500.97614 205.2
[M+CH3COO]- 514.99179 221.3
[M+Na-2H]- 476.95261 192.4
[M]+ 455.97739 207.5
[M]- 455.97849 207.5
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.