CID 135434502

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

Structural Information

Molecular Formula
C19H15N3O6S
SMILES
C1C(CC2=CC=CC=C21)OC(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C19H15N3O6S/c23-14-13(18(25)26)21-16(22-17(14)24)15-12(5-6-29-15)20-19(27)28-11-7-9-3-1-2-4-10(9)8-11/h1-6,11,23H,7-8H2,(H,20,27)(H,25,26)(H,21,22,24)
InChIKey
WXJKBKFCPUGMSM-UHFFFAOYSA-N
Compound name
2-[3-(2,3-dihydro-1H-inden-2-yloxycarbonylamino)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

413.06815 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.07543 190.8
[M+Na]+ 436.05737 197.9
[M-H]- 412.06087 196.7
[M+NH4]+ 431.10197 201.1
[M+K]+ 452.03131 193.2
[M+H-H2O]+ 396.06541 184.3
[M+HCOO]- 458.06635 203.6
[M+CH3COO]- 472.08200 199.5
[M+Na-2H]- 434.04282 188.5
[M]+ 413.06760 193.0
[M]- 413.06870 193.0
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.