CID 6447877

106465-41-2

Structural Information

Molecular Formula
C16H14N4O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=C(C=C3)/C=C/C(=O)O
InChI
InChI=1S/C16H14N4O4/c1-19-14-12(15(23)20(2)16(19)24)17-13(18-14)10-6-3-9(4-7-10)5-8-11(21)22/h3-8H,1-2H3,(H,17,18)(H,21,22)/b8-5+
InChIKey
BLTGSBVSJOCCTK-VMPITWQZSA-N
Compound name
(E)-3-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

326.1015 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.108776 175.0
[M+Na]+ 349.090718 187.8
[M-H]- 325.094224 177.0
[M+NH4]+ 344.135323 185.7
[M+K]+ 365.064658 180.8
[M+H-H2O]+ 309.098760 166.2
[M+HCOO]- 371.099701 192.5
[M+CH3COO]- 385.115351 204.8
[M+Na-2H]- 347.076166 176.8
[M]+ 326.10095142 178.6
[M]- 326.10204858 178.6
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

patents stripe