CID 3058458

2-((6-((ethoxyoxoacetyl)amino)-4-pyrimidinyl)thio)ethyl ethyl ethanedioate

Structural Information

Molecular Formula
C14H17N3O7S
SMILES
CCC(CSC1=NC=NC(=C1)NC(=O)C(=O)OCC)OC(=O)C(=O)O
InChI
InChI=1S/C14H17N3O7S/c1-3-8(24-14(22)12(19)20)6-25-10-5-9(15-7-16-10)17-11(18)13(21)23-4-2/h5,7-8H,3-4,6H2,1-2H3,(H,19,20)(H,15,16,17,18)
InChIKey
MWHWQRXMYHIBSC-UHFFFAOYSA-N
Compound name
2-[1-[6-[(2-ethoxy-2-oxoacetyl)amino]pyrimidin-4-yl]sulfanylbutan-2-yloxy]-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.07874 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.08602 181.3
[M+Na]+ 394.06796 184.9
[M-H]- 370.07146 180.4
[M+NH4]+ 389.11256 189.6
[M+K]+ 410.04190 183.9
[M+H-H2O]+ 354.07600 172.8
[M+HCOO]- 416.07694 193.1
[M+CH3COO]- 430.09259 211.7
[M+Na-2H]- 392.05341 179.2
[M]+ 371.07819 187.5
[M]- 371.07929 187.5
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

patents stripe