CID 135508828

Mc 1213

Structural Information

Molecular Formula
C14H14F2N2OS2
SMILES
CC(C1=CC(=O)NC(=N1)SCSC)C2=C(C=CC=C2F)F
InChI
InChI=1S/C14H14F2N2OS2/c1-8(13-9(15)4-3-5-10(13)16)11-6-12(19)18-14(17-11)21-7-20-2/h3-6,8H,7H2,1-2H3,(H,17,18,19)
InChIKey
LGTTUTKRRBMGTH-UHFFFAOYSA-N
Compound name
4-[1-(2,6-difluorophenyl)ethyl]-2-(methylsulfanylmethylsulfanyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.05157 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.05885 164.7
[M+Na]+ 351.04079 174.6
[M-H]- 327.04429 165.0
[M+NH4]+ 346.08539 176.6
[M+K]+ 367.01473 166.3
[M+H-H2O]+ 311.04883 155.3
[M+HCOO]- 373.04977 171.5
[M+CH3COO]- 387.06542 204.9
[M+Na-2H]- 349.02624 162.6
[M]+ 328.05102 165.5
[M]- 328.05212 165.5
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

No patent data available for this compound.