CID 15957728

Schembl6087689

Structural Information

Molecular Formula
C23H23N3O2S
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=O)NC(=O)N2CC3=CC(=CC=C3)C#N)C(C)C)C
InChI
InChI=1S/C23H23N3O2S/c1-14(2)20-21(27)25-23(28)26(13-18-7-5-6-17(11-18)12-24)22(20)29-19-9-15(3)8-16(4)10-19/h5-11,14H,13H2,1-4H3,(H,25,27,28)
InChIKey
RJPVEXJQZSQSSA-UHFFFAOYSA-N
Compound name
3-[[6-(3,5-dimethylphenyl)sulfanyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

405.1511 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.15838 203.0
[M+Na]+ 428.14032 214.4
[M-H]- 404.14382 207.7
[M+NH4]+ 423.18492 210.2
[M+K]+ 444.11426 205.7
[M+H-H2O]+ 388.14836 186.8
[M+HCOO]- 450.14930 212.6
[M+CH3COO]- 464.16495 231.9
[M+Na-2H]- 426.12577 199.1
[M]+ 405.15055 201.2
[M]- 405.15165 201.2
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

patents stripe