CID 15957768

Schembl6086282

Structural Information

Molecular Formula
C26H26N2O2S
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=O)NC(=O)N2CC3=CC4=CC=CC=C4C=C3)C(C)C)C
InChI
InChI=1S/C26H26N2O2S/c1-16(2)23-24(29)27-26(30)28(25(23)31-22-12-17(3)11-18(4)13-22)15-19-9-10-20-7-5-6-8-21(20)14-19/h5-14,16H,15H2,1-4H3,(H,27,29,30)
InChIKey
KRUMNQYSZHXGHE-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)sulfanyl-1-(naphthalen-2-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

430.1715 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.17878 205.7
[M+Na]+ 453.16072 215.4
[M-H]- 429.16422 212.8
[M+NH4]+ 448.20532 213.9
[M+K]+ 469.13466 206.4
[M+H-H2O]+ 413.16876 195.0
[M+HCOO]- 475.16970 217.2
[M+CH3COO]- 489.18535 214.1
[M+Na-2H]- 451.14617 204.2
[M]+ 430.17095 209.6
[M]- 430.17205 209.6
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