CID 15954821

Schembl6819601

Structural Information

Molecular Formula
C25H20Cl2N4O2S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2OC3=CC=C(C=C3)Cl)N4C=CC=C4)Cl
InChI
InChI=1S/C25H20Cl2N4O2S/c1-16(32)28-18-6-8-19(9-7-18)29-25(34)30-22-14-21(27)23(31-12-2-3-13-31)15-24(22)33-20-10-4-17(26)5-11-20/h2-15H,1H3,(H,28,32)(H2,29,30,34)
InChIKey
VVHUNEAKEGIZLB-UHFFFAOYSA-N
Compound name
N-[4-[[5-chloro-2-(4-chlorophenoxy)-4-pyrrol-1-ylphenyl]carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

510.0684 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.07568 219.2
[M+Na]+ 533.05762 226.4
[M-H]- 509.06112 230.5
[M+NH4]+ 528.10222 227.0
[M+K]+ 549.03156 217.8
[M+H-H2O]+ 493.06566 210.2
[M+HCOO]- 555.06660 229.2
[M+CH3COO]- 569.08225 226.8
[M+Na-2H]- 531.04307 217.2
[M]+ 510.06785 224.8
[M]- 510.06895 224.8
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.