CID 10163077

Schembl6811806

Structural Information

Molecular Formula
C23H22BrN3O2S
SMILES
CC(C1=CC=C(C=C1)Br)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3OC
InChI
InChI=1S/C23H22BrN3O2S/c1-15(16-7-9-17(24)10-8-16)25-23(30)27-19-13-11-18(12-14-19)26-22(28)20-5-3-4-6-21(20)29-2/h3-15H,1-2H3,(H,26,28)(H2,25,27,30)
InChIKey
IOABVAYQZBFYFU-UHFFFAOYSA-N
Compound name
N-[4-[1-(4-bromophenyl)ethylcarbamothioylamino]phenyl]-2-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

483.0616 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.06888 198.3
[M+Na]+ 506.05082 204.2
[M-H]- 482.05432 208.9
[M+NH4]+ 501.09542 208.7
[M+K]+ 522.02476 190.4
[M+H-H2O]+ 466.05886 193.9
[M+HCOO]- 528.05980 213.9
[M+CH3COO]- 542.07545 236.6
[M+Na-2H]- 504.03627 199.8
[M]+ 483.06105 216.6
[M]- 483.06215 216.6
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

patents stripe