CID 15954903

Schembl6815865

Structural Information

Molecular Formula
C21H24ClN3O2S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)OC3CCCCC3)Cl
InChI
InChI=1S/C21H24ClN3O2S/c1-14(26)23-15-7-9-16(10-8-15)24-21(28)25-17-11-12-20(19(22)13-17)27-18-5-3-2-4-6-18/h7-13,18H,2-6H2,1H3,(H,23,26)(H2,24,25,28)
InChIKey
NREAAIMFWANTRL-UHFFFAOYSA-N
Compound name
N-[4-[(3-chloro-4-cyclohexyloxyphenyl)carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

417.12778 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.13506 196.4
[M+Na]+ 440.11700 199.1
[M-H]- 416.12050 204.5
[M+NH4]+ 435.16160 206.6
[M+K]+ 456.09094 192.4
[M+H-H2O]+ 400.12504 187.9
[M+HCOO]- 462.12598 207.7
[M+CH3COO]- 476.14163 228.1
[M+Na-2H]- 438.10245 195.5
[M]+ 417.12723 195.0
[M]- 417.12833 195.0
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