CID 2155128

Iwp-2

Structural Information

Molecular Formula
C22H18N4O2S3
SMILES
CC1=CC2=C(C=C1)N=C(S2)NC(=O)CSC3=NC4=C(C(=O)N3C5=CC=CC=C5)SCC4
InChI
InChI=1S/C22H18N4O2S3/c1-13-7-8-15-17(11-13)31-21(23-15)25-18(27)12-30-22-24-16-9-10-29-19(16)20(28)26(22)14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,23,25,27)
InChIKey
WRKPZSMRWPJJDH-UHFFFAOYSA-N
Compound name
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

37
References

1432
Patents

466.0592 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.06648 196.7
[M+Na]+ 489.04842 210.5
[M+NH4]+ 484.09302 205.0
[M+K]+ 505.02236 200.6
[M-H]- 465.05192 202.7
[M+Na-2H]- 487.03387 203.8
[M]+ 466.05865 201.8
[M]- 466.05975 201.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe