CID 16078342

(2s)-2-(4-chlorophenyl)-n-[(4,6-diethoxypyrimidin-2-yl)carbamothioyl]-3-methyl-butanamide

Structural Information

Molecular Formula
C20H25ClN4O3S
SMILES
CCOC1=CC(=NC(=N1)NC(=S)NC(=O)[C@H](C2=CC=C(C=C2)Cl)C(C)C)OCC
InChI
InChI=1S/C20H25ClN4O3S/c1-5-27-15-11-16(28-6-2)23-19(22-15)25-20(29)24-18(26)17(12(3)4)13-7-9-14(21)10-8-13/h7-12,17H,5-6H2,1-4H3,(H2,22,23,24,25,26,29)/t17-/m0/s1
InChIKey
KEBSUBNRBRTCHK-KRWDZBQOSA-N
Compound name
(2S)-2-(4-chlorophenyl)-N-[(4,6-diethoxypyrimidin-2-yl)carbamothioyl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

436.13358 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.14086 200.7
[M+Na]+ 459.12280 205.3
[M-H]- 435.12630 204.4
[M+NH4]+ 454.16740 208.3
[M+K]+ 475.09674 200.1
[M+H-H2O]+ 419.13084 191.7
[M+HCOO]- 481.13178 209.8
[M+CH3COO]- 495.14743 231.9
[M+Na-2H]- 457.10825 198.2
[M]+ 436.13303 207.2
[M]- 436.13413 207.2
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.