CID 3080497

128433-37-4

Structural Information

Molecular Formula
C20H15Cl2N3O2S
SMILES
CN(C1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2Cl)C(=O)CSC3=NC=CC=N3
InChI
InChI=1S/C20H15Cl2N3O2S/c1-25(18(26)12-28-20-23-9-4-10-24-20)17-8-7-13(21)11-15(17)19(27)14-5-2-3-6-16(14)22/h2-11H,12H2,1H3
InChIKey
QDRNJVCRNGFJPX-UHFFFAOYSA-N
Compound name
N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-pyrimidin-2-ylsulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.0262 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.03348 192.7
[M+Na]+ 454.01542 200.8
[M-H]- 430.01892 200.6
[M+NH4]+ 449.06002 201.6
[M+K]+ 469.98936 193.9
[M+H-H2O]+ 414.02346 183.4
[M+HCOO]- 476.02440 199.5
[M+CH3COO]- 490.04005 201.8
[M+Na-2H]- 452.00087 192.8
[M]+ 431.02565 199.9
[M]- 431.02675 199.9
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.