CID 15957773

Schembl6086995

Structural Information

Molecular Formula
C29H26N2O2S
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=C3C=CC=CC3=CC4=CC=CC=C42)SC5=CC(=CC(=C5)C)C
InChI
InChI=1S/C29H26N2O2S/c1-4-23-27(32)30-29(33)31(28(23)34-22-14-18(2)13-19(3)15-22)17-26-24-11-7-5-9-20(24)16-21-10-6-8-12-25(21)26/h5-16H,4,17H2,1-3H3,(H,30,32,33)
InChIKey
WIDNBXBPIWKNRC-UHFFFAOYSA-N
Compound name
1-(anthracen-9-ylmethyl)-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

466.1715 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.17878 217.2
[M+Na]+ 489.16072 228.8
[M-H]- 465.16422 225.3
[M+NH4]+ 484.20532 224.9
[M+K]+ 505.13466 218.4
[M+H-H2O]+ 449.16876 205.4
[M+HCOO]- 511.16970 229.5
[M+CH3COO]- 525.18535 225.4
[M+Na-2H]- 487.14617 218.3
[M]+ 466.17095 222.8
[M]- 466.17205 222.8
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