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]+ 329.09545 175.7
[M+Na]+ 351.07739 183.4
[M-H]- 327.08089 180.8
[M+NH4]+ 346.12199 188.0
[M+K]+ 367.05133 177.1
[M+H-H2O]+ 311.08543 167.9
[M+HCOO]- 373.08637 187.9
[M+CH3COO]- 387.10202 185.4
[M+Na-2H]- 349.06284 172.7
[M]+ 328.08762 174.9
[M]- 328.08872 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.