CID 16075469

3-chloro-n-[3-chloro-2-(4-dimethylaminophenyl)-4-oxo-cyclobutyl]-5-phenoxy-benzothiophene-2-carboxamide

Structural Information

Molecular Formula
C27H22Cl2N2O3S
SMILES
CN(C)C1=CC=C(C=C1)C2C(C(=O)C2Cl)NC(=O)C3=C(C4=C(S3)C=CC(=C4)OC5=CC=CC=C5)Cl
InChI
InChI=1S/C27H22Cl2N2O3S/c1-31(2)16-10-8-15(9-11-16)21-23(29)25(32)24(21)30-27(33)26-22(28)19-14-18(12-13-20(19)35-26)34-17-6-4-3-5-7-17/h3-14,21,23-24H,1-2H3,(H,30,33)
InChIKey
JTIRQRLRRFYZHY-UHFFFAOYSA-N
Compound name
3-chloro-N-[3-chloro-2-[4-(dimethylamino)phenyl]-4-oxocyclobutyl]-5-phenoxy-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.0728 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.08008 216.9
[M+Na]+ 547.06202 224.1
[M-H]- 523.06552 230.5
[M+NH4]+ 542.10662 221.4
[M+K]+ 563.03596 220.8
[M+H-H2O]+ 507.07006 202.8
[M+HCOO]- 569.07100 226.0
[M+CH3COO]- 583.08665 225.2
[M+Na-2H]- 545.04747 213.3
[M]+ 524.07225 235.0
[M]- 524.07335 235.0
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.