CID 2878894

121112-80-9

Structural Information

Molecular Formula
C15H16F2N2O3S
SMILES
CCOC(=O)C1=C(NC(=S)NC1C2=CC=CC=C2OC(F)F)C
InChI
InChI=1S/C15H16F2N2O3S/c1-3-21-13(20)11-8(2)18-15(23)19-12(11)9-6-4-5-7-10(9)22-14(16)17/h4-7,12,14H,3H2,1-2H3,(H2,18,19,23)
InChIKey
KOUYCXKLICMXNB-UHFFFAOYSA-N
Compound name
ethyl 4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.08496 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.092236 174.5
[M+Na]+ 365.074178 181.2
[M-H]- 341.077684 172.9
[M+NH4]+ 360.118783 184.3
[M+K]+ 381.048118 175.0
[M+H-H2O]+ 325.082220 164.8
[M+HCOO]- 387.083161 181.7
[M+CH3COO]- 401.098811 205.6
[M+Na-2H]- 363.059626 170.5
[M]+ 342.08441142 171.7
[M]- 342.08550858 171.7
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.