CID 15954876

Schembl7786679

Structural Information

Molecular Formula
C24H29ClN4OS
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)N(CC=C)C3CCCCC3)Cl
InChI
InChI=1S/C24H29ClN4OS/c1-3-15-29(21-7-5-4-6-8-21)23-14-13-20(16-22(23)25)28-24(31)27-19-11-9-18(10-12-19)26-17(2)30/h3,9-14,16,21H,1,4-8,15H2,2H3,(H,26,30)(H2,27,28,31)
InChIKey
MZBVZZRSVLNBSP-UHFFFAOYSA-N
Compound name
N-[4-[[3-chloro-4-[cyclohexyl(prop-2-enyl)amino]phenyl]carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

456.17505 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.18233 209.5
[M+Na]+ 479.16427 210.5
[M-H]- 455.16777 218.2
[M+NH4]+ 474.20887 218.2
[M+K]+ 495.13821 203.5
[M+H-H2O]+ 439.17231 200.1
[M+HCOO]- 501.17325 221.1
[M+CH3COO]- 515.18890 242.2
[M+Na-2H]- 477.14972 207.0
[M]+ 456.17450 207.6
[M]- 456.17560 207.6
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