CID 175832

Acetic acid, (4-(2,4,7-triaminopteridin-6-yl)phenoxy)-

Structural Information

Molecular Formula
C14H13N7O3
SMILES
C1=CC(=CC=C1C2=NC3=C(N=C(N=C3N=C2N)N)N)OCC(=O)O
InChI
InChI=1S/C14H13N7O3/c15-11-9(6-1-3-7(4-2-6)24-5-8(22)23)18-10-12(16)20-14(17)21-13(10)19-11/h1-4H,5H2,(H,22,23)(H6,15,16,17,19,20,21)
InChIKey
NITMZPMAPMKZGE-UHFFFAOYSA-N
Compound name
2-[4-(2,4,7-triaminopteridin-6-yl)phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.108 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.11528 175.3
[M+Na]+ 350.09722 184.6
[M-H]- 326.10072 176.6
[M+NH4]+ 345.14182 182.8
[M+K]+ 366.07116 179.1
[M+H-H2O]+ 310.10526 165.0
[M+HCOO]- 372.10620 193.5
[M+CH3COO]- 386.12185 184.2
[M+Na-2H]- 348.08267 180.7
[M]+ 327.10745 173.6
[M]- 327.10855 173.6
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

No patent data available for this compound.