CID 135498175

511278-84-5

Structural Information

Molecular Formula
C16H17N3O4S
SMILES
CCCC1=CC(=O)NC(=N1)SCC(=O)NC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C16H17N3O4S/c1-2-5-10-8-13(20)19-16(17-10)24-9-14(21)18-12-7-4-3-6-11(12)15(22)23/h3-4,6-8H,2,5,9H2,1H3,(H,18,21)(H,22,23)(H,17,19,20)
InChIKey
DJVJKTITEXBNRV-UHFFFAOYSA-N
Compound name
2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.09396 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.10124 179.0
[M+Na]+ 370.08318 189.5
[M+NH4]+ 365.12778 183.2
[M+K]+ 386.05712 183.0
[M-H]- 346.08668 179.6
[M+Na-2H]- 368.06863 183.6
[M]+ 347.09341 180.7
[M]- 347.09451 180.7
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.