CID 15954833

[4-[(4-acetamidophenyl)carbamothioylamino]-3-hydroxy-phenyl] benzoate

Structural Information

Molecular Formula
C22H19N3O4S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=C(C=C(C=C2)OC(=O)C3=CC=CC=C3)O
InChI
InChI=1S/C22H19N3O4S/c1-14(26)23-16-7-9-17(10-8-16)24-22(30)25-19-12-11-18(13-20(19)27)29-21(28)15-5-3-2-4-6-15/h2-13,27H,1H3,(H,23,26)(H2,24,25,30)
InChIKey
AVBBIJMVLMAATM-UHFFFAOYSA-N
Compound name
[4-[(4-acetamidophenyl)carbamothioylamino]-3-hydroxyphenyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

421.10962 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.11690 198.1
[M+Na]+ 444.09884 201.4
[M-H]- 420.10234 205.9
[M+NH4]+ 439.14344 206.1
[M+K]+ 460.07278 196.2
[M+H-H2O]+ 404.10688 188.1
[M+HCOO]- 466.10782 215.5
[M+CH3COO]- 480.12347 228.4
[M+Na-2H]- 442.08429 198.7
[M]+ 421.10907 198.1
[M]- 421.11017 198.1
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