CID 15954919

2-[4-[(5-bromo-2,4-dimethoxy-phenyl)carbamothioylamino]phenyl]acetamide; hexanoic acid

Structural Information

Molecular Formula
C17H18BrN3O3S
SMILES
COC1=CC(=C(C=C1NC(=S)NC2=CC=C(C=C2)CC(=O)N)Br)OC
InChI
InChI=1S/C17H18BrN3O3S/c1-23-14-9-15(24-2)13(8-12(14)18)21-17(25)20-11-5-3-10(4-6-11)7-16(19)22/h3-6,8-9H,7H2,1-2H3,(H2,19,22)(H2,20,21,25)
InChIKey
DNUPJXUOWZPZKX-UHFFFAOYSA-N
Compound name
2-[4-[(5-bromo-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.02524 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.03252 180.6
[M+Na]+ 446.01446 188.8
[M-H]- 422.01796 188.7
[M+NH4]+ 441.05906 193.7
[M+K]+ 461.98840 175.3
[M+H-H2O]+ 406.02250 176.6
[M+HCOO]- 468.02344 197.1
[M+CH3COO]- 482.03909 226.5
[M+Na-2H]- 443.99991 181.8
[M]+ 423.02469 200.6
[M]- 423.02579 200.6
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

No patent data available for this compound.