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 174.4
[M+Na]+ 356.06756 181.9
[M-H]- 332.07106 177.5
[M+NH4]+ 351.11216 184.9
[M+K]+ 372.04150 176.9
[M+H-H2O]+ 316.07560 165.5
[M+HCOO]- 378.07654 189.5
[M+CH3COO]- 392.09219 206.6
[M+Na-2H]- 354.05301 175.3
[M]+ 333.07779 177.7
[M]- 333.07889 177.7
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.