CID 15957748

Schembl6087118

Structural Information

Molecular Formula
C22H22F2N2O2S
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=O)NC(=O)N2CC3=C(C=CC(=C3)F)F)C(C)C)C
InChI
InChI=1S/C22H22F2N2O2S/c1-12(2)19-20(27)25-22(28)26(11-15-10-16(23)5-6-18(15)24)21(19)29-17-8-13(3)7-14(4)9-17/h5-10,12H,11H2,1-4H3,(H,25,27,28)
InChIKey
YBHFZXBANKBULY-UHFFFAOYSA-N
Compound name
1-[(2,5-difluorophenyl)methyl]-6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

416.137 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.14428 196.5
[M+Na]+ 439.12622 207.8
[M-H]- 415.12972 200.9
[M+NH4]+ 434.17082 204.9
[M+K]+ 455.10016 198.9
[M+H-H2O]+ 399.13426 185.0
[M+HCOO]- 461.13520 207.6
[M+CH3COO]- 475.15085 226.7
[M+Na-2H]- 437.11167 191.8
[M]+ 416.13645 199.0
[M]- 416.13755 199.0
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