CID 135797266

Chembl235715

Structural Information

Molecular Formula
C22H20F2N2O2S
SMILES
CC1=C(N=C(NC1=O)SC/C=C/C2=CC=C(C=C2)OC)CC3=C(C=CC=C3F)F
InChI
InChI=1S/C22H20F2N2O2S/c1-14-20(13-17-18(23)6-3-7-19(17)24)25-22(26-21(14)27)29-12-4-5-15-8-10-16(28-2)11-9-15/h3-11H,12-13H2,1-2H3,(H,25,26,27)/b5-4+
InChIKey
XKNHEYPCGWKLOY-SNAWJCMRSA-N
Compound name
4-[(2,6-difluorophenyl)methyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

414.12137 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.12865 197.0
[M+Na]+ 437.11059 207.1
[M-H]- 413.11409 200.6
[M+NH4]+ 432.15519 205.0
[M+K]+ 453.08453 197.4
[M+H-H2O]+ 397.11863 184.8
[M+HCOO]- 459.11957 209.3
[M+CH3COO]- 473.13522 222.5
[M+Na-2H]- 435.09604 194.6
[M]+ 414.12082 199.0
[M]- 414.12192 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

literature stripe

Patent stripe

No patent data available for this compound.