CID 135434553

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

Structural Information

Molecular Formula
C19H18N4O5S
SMILES
CCN(CC1=CC=CC=C1)C(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C19H18N4O5S/c1-2-23(10-11-6-4-3-5-7-11)19(28)20-12-8-9-29-15(12)16-21-13(18(26)27)14(24)17(25)22-16/h3-9,24H,2,10H2,1H3,(H,20,28)(H,26,27)(H,21,22,25)
InChIKey
VWJUXUWLTRAZHP-UHFFFAOYSA-N
Compound name
2-[3-[[benzyl(ethyl)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

414.0998 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.10708 193.5
[M+Na]+ 437.08902 199.0
[M-H]- 413.09252 199.0
[M+NH4]+ 432.13362 201.0
[M+K]+ 453.06296 194.1
[M+H-H2O]+ 397.09706 184.5
[M+HCOO]- 459.09800 208.2
[M+CH3COO]- 473.11365 222.2
[M+Na-2H]- 435.07447 191.9
[M]+ 414.09925 195.4
[M]- 414.10035 195.4
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.