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]+ 408.11900 193.0
[M+Na]+ 430.10094 197.8
[M-H]- 406.10444 198.3
[M+NH4]+ 425.14554 198.2
[M+K]+ 446.07488 194.4
[M+H-H2O]+ 390.10898 181.4
[M+HCOO]- 452.10992 211.0
[M+CH3COO]- 466.12557 222.7
[M+Na-2H]- 428.08639 194.0
[M]+ 407.11117 194.7
[M]- 407.11227 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.