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]+ 332.124096 172.7
[M+Na]+ 354.106038 178.1
[M-H]- 330.109544 178.0
[M+NH4]+ 349.150643 181.7
[M+K]+ 370.079978 175.0
[M+H-H2O]+ 314.114080 163.1
[M+HCOO]- 376.115021 190.4
[M+CH3COO]- 390.130671 204.1
[M+Na-2H]- 352.091486 174.8
[M]+ 331.11627142 171.4
[M]- 331.11736858 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.