CID 15955511

N-(4-{3-[3-choro-4-(2-thiomorpholin-4-yl-acetylamino)-phenyl]-thioureido}-phenyl)-2-fluoro-benzamide

Structural Information

Molecular Formula
C26H25ClFN5O2S2
SMILES
CC(=O)N(C1=C(C=C(C=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F)Cl)N4CCSCC4
InChI
InChI=1S/C26H25ClFN5O2S2/c1-17(34)33(32-12-14-37-15-13-32)24-11-10-20(16-22(24)27)31-26(36)30-19-8-6-18(7-9-19)29-25(35)21-4-2-3-5-23(21)28/h2-11,16H,12-15H2,1H3,(H,29,35)(H2,30,31,36)
InChIKey
AILZMDLFPGGOPD-UHFFFAOYSA-N
Compound name
N-[4-[[4-[acetyl(thiomorpholin-4-yl)amino]-3-chlorophenyl]carbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.11224 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.11952 220.1
[M+Na]+ 580.10146 221.7
[M-H]- 556.10496 228.6
[M+NH4]+ 575.14606 223.2
[M+K]+ 596.07540 213.8
[M+H-H2O]+ 540.10950 209.4
[M+HCOO]- 602.11044 224.1
[M+CH3COO]- 616.12609 224.4
[M+Na-2H]- 578.08691 219.2
[M]+ 557.11169 218.5
[M]- 557.11279 218.5
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

No patent data available for this compound.