CID 15954871

Schembl6811395

Structural Information

Molecular Formula
C23H29ClN4OS
SMILES
CCN(C1CCCCC1)C2=C(C=C(C=C2)NC(=S)NC3=CC=C(C=C3)NC(=O)C)Cl
InChI
InChI=1S/C23H29ClN4OS/c1-3-28(20-7-5-4-6-8-20)22-14-13-19(15-21(22)24)27-23(30)26-18-11-9-17(10-12-18)25-16(2)29/h9-15,20H,3-8H2,1-2H3,(H,25,29)(H2,26,27,30)
InChIKey
XTGNWKDNRQENIS-UHFFFAOYSA-N
Compound name
N-[4-[[3-chloro-4-[cyclohexyl(ethyl)amino]phenyl]carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

444.17505 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.18233 205.7
[M+Na]+ 467.16427 206.9
[M-H]- 443.16777 214.6
[M+NH4]+ 462.20887 215.0
[M+K]+ 483.13821 200.7
[M+H-H2O]+ 427.17231 196.5
[M+HCOO]- 489.17325 217.5
[M+CH3COO]- 503.18890 240.0
[M+Na-2H]- 465.14972 203.7
[M]+ 444.17450 204.2
[M]- 444.17560 204.2
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