CID 15954745

Schembl6814860

Structural Information

Molecular Formula
C22H20ClN3O2S
SMILES
CC1=C(C=C(C=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)Cl
InChI
InChI=1S/C22H20ClN3O2S/c1-14-6-7-18(13-20(14)23)26-22(29)25-17-10-8-16(9-11-17)24-21(27)15-4-3-5-19(12-15)28-2/h3-13H,1-2H3,(H,24,27)(H2,25,26,29)
InChIKey
LVFDMWXUDMIGEV-UHFFFAOYSA-N
Compound name
N-[4-[(3-chloro-4-methylphenyl)carbamothioylamino]phenyl]-3-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

425.09647 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.10375 199.9
[M+Na]+ 448.08569 206.0
[M-H]- 424.08919 209.4
[M+NH4]+ 443.13029 210.2
[M+K]+ 464.05963 198.5
[M+H-H2O]+ 408.09373 191.1
[M+HCOO]- 470.09467 214.9
[M+CH3COO]- 484.11032 231.1
[M+Na-2H]- 446.07114 200.3
[M]+ 425.09592 203.3
[M]- 425.09702 203.3
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