CID 15957790

Schembl6086939

Structural Information

Molecular Formula
C21H23N3O2S
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=O)NC(=O)N2CC3=CN=CC=C3)C(C)C)C
InChI
InChI=1S/C21H23N3O2S/c1-13(2)18-19(25)23-21(26)24(12-16-6-5-7-22-11-16)20(18)27-17-9-14(3)8-15(4)10-17/h5-11,13H,12H2,1-4H3,(H,23,25,26)
InChIKey
GNHUDSDCZVVFOE-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-yl-1-(pyridin-3-ylmethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

381.1511 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.15838 191.3
[M+Na]+ 404.14032 201.4
[M-H]- 380.14382 196.7
[M+NH4]+ 399.18492 199.4
[M+K]+ 420.11426 193.2
[M+H-H2O]+ 364.14836 181.1
[M+HCOO]- 426.14930 203.8
[M+CH3COO]- 440.16495 218.7
[M+Na-2H]- 402.12577 189.7
[M]+ 381.15055 195.1
[M]- 381.15165 195.1
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