CID 15954897

Schembl6819231

Structural Information

Molecular Formula
C21H20ClN3O3S
SMILES
CC(=O)NC1=CC=C(C2=CC=CC=C21)NC(=S)NC3=CC(=C(C=C3OC)OC)Cl
InChI
InChI=1S/C21H20ClN3O3S/c1-12(26)23-16-8-9-17(14-7-5-4-6-13(14)16)24-21(29)25-18-10-15(22)19(27-2)11-20(18)28-3/h4-11H,1-3H3,(H,23,26)(H2,24,25,29)
InChIKey
SMSBXMKSTSOVRJ-UHFFFAOYSA-N
Compound name
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]naphthalen-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

429.0914 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.09868 198.3
[M+Na]+ 452.08062 205.3
[M-H]- 428.08412 205.8
[M+NH4]+ 447.12522 209.9
[M+K]+ 468.05456 199.2
[M+H-H2O]+ 412.08866 190.6
[M+HCOO]- 474.08960 212.2
[M+CH3COO]- 488.10525 233.4
[M+Na-2H]- 450.06607 199.8
[M]+ 429.09085 204.6
[M]- 429.09195 204.6
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