CID 135434519

2-[3-[[benzyl(methyl)carbamoyl]amino]-2-thienyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C18H16N4O5S
SMILES
CN(CC1=CC=CC=C1)C(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C18H16N4O5S/c1-22(9-10-5-3-2-4-6-10)18(27)19-11-7-8-28-14(11)15-20-12(17(25)26)13(23)16(24)21-15/h2-8,23H,9H2,1H3,(H,19,27)(H,25,26)(H,20,21,24)
InChIKey
YBXOTAKBDHNRRC-UHFFFAOYSA-N
Compound name
2-[3-[[benzyl(methyl)carbamoyl]amino]thiophen-2-yl]-5-hydroxy-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

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.09142 189.4
[M+Na]+ 423.07336 195.4
[M-H]- 399.07686 195.1
[M+NH4]+ 418.11796 197.5
[M+K]+ 439.04730 190.7
[M+H-H2O]+ 383.08140 180.6
[M+HCOO]- 445.08234 204.4
[M+CH3COO]- 459.09799 219.3
[M+Na-2H]- 421.05881 188.2
[M]+ 400.08359 191.0
[M]- 400.08469 191.0
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.