CID 15954874

Schembl6816644

Structural Information

Molecular Formula
C23H22ClN3O3S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2OCC3=CC=CC=C3)OC)Cl
InChI
InChI=1S/C23H22ClN3O3S/c1-15(28)25-17-8-10-18(11-9-17)26-23(31)27-20-12-19(24)21(29-2)13-22(20)30-14-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3,(H,25,28)(H2,26,27,31)
InChIKey
FYEUWHKTUNUCAI-UHFFFAOYSA-N
Compound name
N-[4-[(5-chloro-4-methoxy-2-phenylmethoxyphenyl)carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

455.10703 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.11431 206.7
[M+Na]+ 478.09625 212.0
[M-H]- 454.09975 216.0
[M+NH4]+ 473.14085 215.6
[M+K]+ 494.07019 205.2
[M+H-H2O]+ 438.10429 197.5
[M+HCOO]- 500.10523 221.6
[M+CH3COO]- 514.12088 236.2
[M+Na-2H]- 476.08170 207.0
[M]+ 455.10648 211.8
[M]- 455.10758 211.8
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