CID 3079026

Brn 3622792

Structural Information

Molecular Formula
C15H16N2O3S
SMILES
CCOC(=O)CSC1=NC=NC(=C1)OC2=CC=C(C=C2)C
InChI
InChI=1S/C15H16N2O3S/c1-3-19-15(18)9-21-14-8-13(16-10-17-14)20-12-6-4-11(2)5-7-12/h4-8,10H,3,9H2,1-2H3
InChIKey
QJNNZSZPPAVLPX-UHFFFAOYSA-N
Compound name
ethyl 2-[6-(4-methylphenoxy)pyrimidin-4-yl]sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.08817 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.09545 168.4
[M+Na]+ 327.07739 176.5
[M-H]- 303.08089 172.6
[M+NH4]+ 322.12199 181.2
[M+K]+ 343.05133 172.5
[M+H-H2O]+ 287.08543 159.3
[M+HCOO]- 349.08637 184.6
[M+CH3COO]- 363.10202 201.7
[M+Na-2H]- 325.06284 170.6
[M]+ 304.08762 174.6
[M]- 304.08872 174.6
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

No patent data available for this compound.