CID 3078438

Brn 5645181

Structural Information

Molecular Formula
C21H20F2N2O3S
SMILES
CCOC(=O)C1=C(N(C(=S)NC1C2=CC=CC=C2OC(F)F)C3=CC=CC=C3)C
InChI
InChI=1S/C21H20F2N2O3S/c1-3-27-19(26)17-13(2)25(14-9-5-4-6-10-14)21(29)24-18(17)15-11-7-8-12-16(15)28-20(22)23/h4-12,18,20H,3H2,1-2H3,(H,24,29)
InChIKey
VNDCGFWBMOOJHE-UHFFFAOYSA-N
Compound name
ethyl 6-[2-(difluoromethoxy)phenyl]-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.11627 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.12355 198.2
[M+Na]+ 441.10549 209.3
[M+NH4]+ 436.15009 202.5
[M+K]+ 457.07943 201.1
[M-H]- 417.10899 199.0
[M+Na-2H]- 439.09094 203.0
[M]+ 418.11572 200.1
[M]- 418.11682 200.1
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.