CID 15957727

Schembl6087278

Structural Information

Molecular Formula
C22H21N3O2S
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=CC(=CC=C2)C#N)SC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C22H21N3O2S/c1-4-19-20(26)24-22(27)25(13-17-7-5-6-16(11-17)12-23)21(19)28-18-9-14(2)8-15(3)10-18/h5-11H,4,13H2,1-3H3,(H,24,26,27)
InChIKey
PVPZDURHPYQYMW-UHFFFAOYSA-N
Compound name
3-[[6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

391.13544 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.14272 199.0
[M+Na]+ 414.12466 211.3
[M-H]- 390.12816 203.9
[M+NH4]+ 409.16926 206.9
[M+K]+ 430.09860 202.2
[M+H-H2O]+ 374.13270 182.8
[M+HCOO]- 436.13364 209.9
[M+CH3COO]- 450.14929 206.7
[M+Na-2H]- 412.11011 196.5
[M]+ 391.13489 197.4
[M]- 391.13599 197.4
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