CID 24208944

853315-24-9

Structural Information

Molecular Formula
C17H16N2O3S
SMILES
CC1=C(C(NC(=O)N1)C2=CC(=CS2)C3=CC=CC=C3)C(=O)OC
InChI
InChI=1S/C17H16N2O3S/c1-10-14(16(20)22-2)15(19-17(21)18-10)13-8-12(9-23-13)11-6-4-3-5-7-11/h3-9,15H,1-2H3,(H2,18,19,21)
InChIKey
PGCYPHIVRJTKNV-UHFFFAOYSA-N
Compound name
methyl 6-methyl-2-oxo-4-(4-phenylthiophen-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.08817 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.095446 175.7
[M+Na]+ 351.077388 183.4
[M-H]- 327.080894 180.8
[M+NH4]+ 346.121993 188.0
[M+K]+ 367.051328 177.1
[M+H-H2O]+ 311.085430 167.9
[M+HCOO]- 373.086371 187.9
[M+CH3COO]- 387.102021 185.4
[M+Na-2H]- 349.062836 172.7
[M]+ 328.08762142 174.9
[M]- 328.08871858 174.9
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.