CID 135508827

Mc 1162

Structural Information

Molecular Formula
C14H14F2N2OS2
SMILES
CC1=C(N=C(NC1=O)SCSC)CC2=C(C=CC=C2F)F
InChI
InChI=1S/C14H14F2N2OS2/c1-8-12(6-9-10(15)4-3-5-11(9)16)17-14(18-13(8)19)21-7-20-2/h3-5H,6-7H2,1-2H3,(H,17,18,19)
InChIKey
OFHPQBBWBCQILT-UHFFFAOYSA-N
Compound name
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(methylsulfanylmethylsulfanyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

328.05157 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.05885 164.8
[M+Na]+ 351.04079 176.0
[M-H]- 327.04429 165.4
[M+NH4]+ 346.08539 177.1
[M+K]+ 367.01473 167.1
[M+H-H2O]+ 311.04883 155.5
[M+HCOO]- 373.04977 172.7
[M+CH3COO]- 387.06542 205.3
[M+Na-2H]- 349.02624 162.9
[M]+ 328.05102 166.6
[M]- 328.05212 166.6
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