CID 15954793

Schembl6815664

Structural Information

Molecular Formula
C22H20ClN3O4S
SMILES
COC1=CC(=C(C=C1NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC(=CC=C3)O)Cl)OC
InChI
InChI=1S/C22H20ClN3O4S/c1-29-19-12-20(30-2)18(11-17(19)23)26-22(31)25-15-8-6-14(7-9-15)24-21(28)13-4-3-5-16(27)10-13/h3-12,27H,1-2H3,(H,24,28)(H2,25,26,31)
InChIKey
SWCCUVOINRWBPJ-UHFFFAOYSA-N
Compound name
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-hydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

457.0863 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.09358 204.8
[M+Na]+ 480.07552 210.6
[M-H]- 456.07902 213.3
[M+NH4]+ 475.12012 213.1
[M+K]+ 496.04946 204.2
[M+H-H2O]+ 440.08356 196.1
[M+HCOO]- 502.08450 218.8
[M+CH3COO]- 516.10015 234.8
[M+Na-2H]- 478.06097 204.8
[M]+ 457.08575 209.6
[M]- 457.08685 209.6
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