CID 15942673

[(4r)-4-(3-hydroxyphenyl)-1,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl](phenyl)methanone

Structural Information

Molecular Formula
C19H18N2O2S
SMILES
CC1=C([C@H](NC(=S)N1C)C2=CC(=CC=C2)O)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C19H18N2O2S/c1-12-16(18(23)13-7-4-3-5-8-13)17(20-19(24)21(12)2)14-9-6-10-15(22)11-14/h3-11,17,22H,1-2H3,(H,20,24)/t17-/m1/s1
InChIKey
JGBBILLMZPWNFU-QGZVFWFLSA-N
Compound name
[(6R)-6-(3-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

338.1089 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.11618 179.0
[M+Na]+ 361.09812 186.7
[M-H]- 337.10162 183.6
[M+NH4]+ 356.14272 189.0
[M+K]+ 377.07206 178.9
[M+H-H2O]+ 321.10616 170.1
[M+HCOO]- 383.10710 189.3
[M+CH3COO]- 397.12275 187.9
[M+Na-2H]- 359.08357 177.0
[M]+ 338.10835 176.8
[M]- 338.10945 176.8
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

patents stripe