CID 2856808

306281-18-5

Structural Information

Molecular Formula
C23H22N4O2S
SMILES
CCOC(=O)C1=C(NC(=S)NC1C2=CN(N=C2C3=CC=CC=C3)C4=CC=CC=C4)C
InChI
InChI=1S/C23H22N4O2S/c1-3-29-22(28)19-15(2)24-23(30)25-21(19)18-14-27(17-12-8-5-9-13-17)26-20(18)16-10-6-4-7-11-16/h4-14,21H,3H2,1-2H3,(H2,24,25,30)
InChIKey
YEGXGQSCEIRUAR-UHFFFAOYSA-N
Compound name
ethyl 4-(1,3-diphenylpyrazol-4-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

418.14636 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.15364 200.4
[M+Na]+ 441.13558 214.7
[M+NH4]+ 436.18018 206.0
[M+K]+ 457.10952 207.2
[M-H]- 417.13908 205.2
[M+Na-2H]- 439.12103 208.2
[M]+ 418.14581 204.1
[M]- 418.14691 204.1
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.