CID 15954709

Schembl6815078

Structural Information

Molecular Formula
C23H22ClN3O4S
SMILES
COC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NC3=CC(=C(C=C3OC)OC)Cl
InChI
InChI=1S/C23H22ClN3O4S/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
ASFIRALEXLLPGP-UHFFFAOYSA-N
Compound name
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-4-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

471.10196 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.10924 210.0
[M+Na]+ 494.09118 215.7
[M-H]- 470.09468 219.6
[M+NH4]+ 489.13578 218.3
[M+K]+ 510.06512 209.8
[M+H-H2O]+ 454.09922 200.6
[M+HCOO]- 516.10016 225.0
[M+CH3COO]- 530.11581 239.7
[M+Na-2H]- 492.07663 209.7
[M]+ 471.10141 216.8
[M]- 471.10251 216.8
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