CID 135408406

325994-79-4

Structural Information

Molecular Formula
C15H15N3O4S
SMILES
CC1=CC(=O)NC(=N1)SCC(=O)NC2=CC=C(C=C2)C(=O)OC
InChI
InChI=1S/C15H15N3O4S/c1-9-7-12(19)18-15(16-9)23-8-13(20)17-11-5-3-10(4-6-11)14(21)22-2/h3-7H,8H2,1-2H3,(H,17,20)(H,16,18,19)
InChIKey
AGMAGZYWOVGMOB-UHFFFAOYSA-N
Compound name
methyl 4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

333.07834 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.08562 174.8
[M+Na]+ 356.06756 186.1
[M+NH4]+ 351.11216 179.5
[M+K]+ 372.04150 179.5
[M-H]- 332.07106 176.0
[M+Na-2H]- 354.05301 180.2
[M]+ 333.07779 176.8
[M]- 333.07889 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

No patent data available for this compound.