CID 3062708

Brn 5629217

Structural Information

Molecular Formula
C16H17N3O5
SMILES
C1CC(OC1)COC2=CC=CC=C2NC3=NC=C(C(=O)N3)C(=O)O
InChI
InChI=1S/C16H17N3O5/c20-14-11(15(21)22)8-17-16(19-14)18-12-5-1-2-6-13(12)24-9-10-4-3-7-23-10/h1-2,5-6,8,10H,3-4,7,9H2,(H,21,22)(H2,17,18,19,20)
InChIKey
GGFPKAQLLGYKKC-UHFFFAOYSA-N
Compound name
6-oxo-2-[2-(oxolan-2-ylmethoxy)anilino]-1H-pyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.11682 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.12410 172.7
[M+Na]+ 354.10604 178.1
[M-H]- 330.10954 178.0
[M+NH4]+ 349.15064 181.7
[M+K]+ 370.07998 175.0
[M+H-H2O]+ 314.11408 163.1
[M+HCOO]- 376.11502 190.4
[M+CH3COO]- 390.13067 204.1
[M+Na-2H]- 352.09149 174.8
[M]+ 331.11627 171.4
[M]- 331.11737 171.4
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.