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]+ 348.101236 178.3
[M+Na]+ 370.083178 184.7
[M-H]- 346.086684 179.8
[M+NH4]+ 365.127783 187.3
[M+K]+ 386.057118 178.7
[M+H-H2O]+ 330.091220 169.5
[M+HCOO]- 392.092161 191.5
[M+CH3COO]- 406.107811 208.0
[M+Na-2H]- 368.068626 178.4
[M]+ 347.09341142 180.2
[M]- 347.09450858 180.2
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.