CID 11508137

3-[(3,5-dimethylphenyl)methyl]-1-(2-thienylmethyl)pyrimidine-2,4-dione

Structural Information

Molecular Formula
C18H18N2O2S
SMILES
CC1=CC(=CC(=C1)CN2C(=O)C=CN(C2=O)CC3=CC=CS3)C
InChI
InChI=1S/C18H18N2O2S/c1-13-8-14(2)10-15(9-13)11-20-17(21)5-6-19(18(20)22)12-16-4-3-7-23-16/h3-10H,11-12H2,1-2H3
InChIKey
UIXGSWBXEFLSGQ-UHFFFAOYSA-N
Compound name
3-[(3,5-dimethylphenyl)methyl]-1-(thiophen-2-ylmethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

326.1089 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.11618 175.4
[M+Na]+ 349.09812 187.1
[M-H]- 325.10162 184.2
[M+NH4]+ 344.14272 189.9
[M+K]+ 365.07206 180.6
[M+H-H2O]+ 309.10616 166.8
[M+HCOO]- 371.10710 193.9
[M+CH3COO]- 385.12275 187.7
[M+Na-2H]- 347.08357 174.4
[M]+ 326.10835 180.8
[M]- 326.10945 180.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.