CID 135434704

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

Structural Information

Molecular Formula
C18H16N4O5S
SMILES
CC1=CC=C(C=C1)CNC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C18H16N4O5S/c1-9-2-4-10(5-3-9)6-19-18(27)20-12-8-28-7-11(12)15-21-13(17(25)26)14(23)16(24)22-15/h2-5,7-8,23H,6H2,1H3,(H,25,26)(H2,19,20,27)(H,21,22,24)
InChIKey
OKPBRIKCDWBIOE-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[4-[(4-methylphenyl)methylcarbamoylamino]thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.08414 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.09142 189.7
[M+Na]+ 423.07336 196.4
[M-H]- 399.07686 194.3
[M+NH4]+ 418.11796 197.4
[M+K]+ 439.04730 190.3
[M+H-H2O]+ 383.08140 181.1
[M+HCOO]- 445.08234 204.2
[M+CH3COO]- 459.09799 217.7
[M+Na-2H]- 421.05881 188.4
[M]+ 400.08359 190.5
[M]- 400.08469 190.5
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

No patent data available for this compound.