CID 135402752

Thio-dabo 5nn

Structural Information

Molecular Formula
C15H16F2N2OS
SMILES
CC1=C(N=C(NC1=O)SC(C)C)CC2=C(C=CC=C2F)F
InChI
InChI=1S/C15H16F2N2OS/c1-8(2)21-15-18-13(9(3)14(20)19-15)7-10-11(16)5-4-6-12(10)17/h4-6,8H,7H2,1-3H3,(H,18,19,20)
InChIKey
GENVKPWACMTLDQ-UHFFFAOYSA-N
Compound name
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

310.09515 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.10243 166.5
[M+Na]+ 333.08437 177.0
[M-H]- 309.08787 167.5
[M+NH4]+ 328.12897 179.2
[M+K]+ 349.05831 170.0
[M+H-H2O]+ 293.09241 156.7
[M+HCOO]- 355.09335 178.4
[M+CH3COO]- 369.10900 204.8
[M+Na-2H]- 331.06982 164.7
[M]+ 310.09460 167.2
[M]- 310.09570 167.2
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.