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 196.0
[M+Na]+ 441.10549 202.6
[M-H]- 417.10899 198.7
[M+NH4]+ 436.15009 203.0
[M+K]+ 457.07943 195.6
[M+H-H2O]+ 401.11353 184.2
[M+HCOO]- 463.11447 204.1
[M+CH3COO]- 477.13012 222.9
[M+Na-2H]- 439.09094 191.4
[M]+ 418.11572 194.9
[M]- 418.11682 194.9
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.