CID 139596667

Dtxsid401028243

Structural Information

Molecular Formula
C21H17N3O6
SMILES
CO/C=C(\C1=CC=CC=C1OC2=CC(=NC=N2)OC3=CC=CC=C3C(=O)N)/C(=O)O
InChI
InChI=1S/C21H17N3O6/c1-28-11-15(21(26)27)13-6-2-4-8-16(13)29-18-10-19(24-12-23-18)30-17-9-5-3-7-14(17)20(22)25/h2-12H,1H3,(H2,22,25)(H,26,27)/b15-11+
InChIKey
PRXZOABWHBODES-RVDMUPIBSA-N
Compound name
(E)-2-[2-[6-(2-carbamoylphenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

407.11172 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.118996 193.0
[M+Na]+ 430.100938 197.8
[M-H]- 406.104444 198.3
[M+NH4]+ 425.145543 198.2
[M+K]+ 446.074878 194.4
[M+H-H2O]+ 390.108980 181.4
[M+HCOO]- 452.109921 211.0
[M+CH3COO]- 466.125571 222.7
[M+Na-2H]- 428.086386 194.0
[M]+ 407.11117142 194.7
[M]- 407.11226858 194.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.