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

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.