CID 3066726

Thiourea, n-(2-benzoyl-4-nitrophenyl)-n'-(4-bromophenyl)-

Structural Information

Molecular Formula
C20H14BrN3O3S
SMILES
C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)[N+](=O)[O-])NC(=S)NC3=CC=C(C=C3)Br
InChI
InChI=1S/C20H14BrN3O3S/c21-14-6-8-15(9-7-14)22-20(28)23-18-11-10-16(24(26)27)12-17(18)19(25)13-4-2-1-3-5-13/h1-12H,(H2,22,23,28)
InChIKey
QHVKTRHQKRBFJB-UHFFFAOYSA-N
Compound name
1-(2-benzoyl-4-nitrophenyl)-3-(4-bromophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.99393 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.00121 187.7
[M+Na]+ 477.98315 193.8
[M-H]- 453.98665 198.6
[M+NH4]+ 473.02775 198.3
[M+K]+ 493.95709 176.1
[M+H-H2O]+ 437.99119 187.7
[M+HCOO]- 499.99213 204.9
[M+CH3COO]- 514.00778 222.2
[M+Na-2H]- 475.96860 192.5
[M]+ 454.99338 204.0
[M]- 454.99448 204.0
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.