CID 15955690

Schembl6815553

Structural Information

Molecular Formula
C21H18ClN3O2S
SMILES
COC1=C(C=C(C=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3)Cl
InChI
InChI=1S/C21H18ClN3O2S/c1-27-19-12-11-17(13-18(19)22)25-21(28)24-16-9-7-15(8-10-16)23-20(26)14-5-3-2-4-6-14/h2-13H,1H3,(H,23,26)(H2,24,25,28)
InChIKey
QQGMWBKPTAKHOY-UHFFFAOYSA-N
Compound name
N-[4-[(3-chloro-4-methoxyphenyl)carbamothioylamino]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

411.0808 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.08808 194.9
[M+Na]+ 434.07002 200.6
[M-H]- 410.07352 204.2
[M+NH4]+ 429.11462 205.5
[M+K]+ 450.04396 193.3
[M+H-H2O]+ 394.07806 186.1
[M+HCOO]- 456.07900 210.3
[M+CH3COO]- 470.09465 226.9
[M+Na-2H]- 432.05547 196.5
[M]+ 411.08025 197.6
[M]- 411.08135 197.6
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