CID 135425212

Chembl196965

Structural Information

Molecular Formula
C20H15F2N3OS
SMILES
CC1=C(N=C(NC1=O)SCC2=CC=C(C=C2)C#N)CC3=C(C=CC=C3F)F
InChI
InChI=1S/C20H15F2N3OS/c1-12-18(9-15-16(21)3-2-4-17(15)22)24-20(25-19(12)26)27-11-14-7-5-13(10-23)6-8-14/h2-8H,9,11H2,1H3,(H,24,25,26)
InChIKey
XIKZKXALKGGOSM-UHFFFAOYSA-N
Compound name
4-[[4-[(2,6-difluorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

383.0904 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.09768 189.4
[M+Na]+ 406.07962 201.7
[M-H]- 382.08312 191.5
[M+NH4]+ 401.12422 197.3
[M+K]+ 422.05356 192.0
[M+H-H2O]+ 366.08766 171.7
[M+HCOO]- 428.08860 198.8
[M+CH3COO]- 442.10425 196.9
[M+Na-2H]- 404.06507 187.6
[M]+ 383.08985 184.5
[M]- 383.09095 184.5
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.