CID 15955698

Schembl6816344

Structural Information

Molecular Formula
C23H22BrN3O4S
SMILES
COC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NC3=CC(=C(C=C3OC)OC)Br
InChI
InChI=1S/C23H22BrN3O4S/c1-29-17-10-4-14(5-11-17)22(28)25-15-6-8-16(9-7-15)26-23(32)27-19-12-18(24)20(30-2)13-21(19)31-3/h4-13H,1-3H3,(H,25,28)(H2,26,27,32)
InChIKey
KKHURTDTOOSZPR-UHFFFAOYSA-N
Compound name
N-[4-[(5-bromo-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-4-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

515.05145 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.05873 203.5
[M+Na]+ 538.04067 210.4
[M-H]- 514.04417 214.5
[M+NH4]+ 533.08527 212.8
[M+K]+ 554.01461 197.6
[M+H-H2O]+ 498.04871 198.4
[M+HCOO]- 560.04965 220.1
[M+CH3COO]- 574.06530 242.3
[M+Na-2H]- 536.02612 205.1
[M]+ 515.05090 225.4
[M]- 515.05200 225.4
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