CID 135434664

5,6-dihydroxy-2-[4-(phenethylcarbamoylamino)-3-thienyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C18H16N4O5S
SMILES
C1=CC=C(C=C1)CCNC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C18H16N4O5S/c23-14-13(17(25)26)21-15(22-16(14)24)11-8-28-9-12(11)20-18(27)19-7-6-10-4-2-1-3-5-10/h1-5,8-9,23H,6-7H2,(H,25,26)(H2,19,20,27)(H,21,22,24)
InChIKey
SZVXSYQHCMQLGH-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[4-(2-phenylethylcarbamoylamino)thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.08414 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.09142 188.6
[M+Na]+ 423.07336 194.5
[M-H]- 399.07686 192.9
[M+NH4]+ 418.11796 196.1
[M+K]+ 439.04730 188.4
[M+H-H2O]+ 383.08140 179.9
[M+HCOO]- 445.08234 203.2
[M+CH3COO]- 459.09799 216.3
[M+Na-2H]- 421.05881 188.2
[M]+ 400.08359 189.0
[M]- 400.08469 189.0
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.