CID 3079028

Brn 3624437

Structural Information

Molecular Formula
C14H13FN2O3S
SMILES
CCOC(=O)CSC1=NC=NC(=C1)OC2=CC=C(C=C2)F
InChI
InChI=1S/C14H13FN2O3S/c1-2-19-14(18)8-21-13-7-12(16-9-17-13)20-11-5-3-10(15)4-6-11/h3-7,9H,2,8H2,1H3
InChIKey
DMTPBKUSYJWDLM-UHFFFAOYSA-N
Compound name
ethyl 2-[6-(4-fluorophenoxy)pyrimidin-4-yl]sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.06308 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.07036 166.4
[M+Na]+ 331.05230 174.9
[M-H]- 307.05580 169.3
[M+NH4]+ 326.09690 178.9
[M+K]+ 347.02624 170.6
[M+H-H2O]+ 291.06034 156.4
[M+HCOO]- 353.06128 181.8
[M+CH3COO]- 367.07693 201.4
[M+Na-2H]- 329.03775 168.5
[M]+ 308.06253 171.1
[M]- 308.06363 171.1
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.