CID 135398749

Pteroic acid

Structural Information

Molecular Formula
C14H12N6O3
SMILES
C1=CC(=CC=C1C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
InChI
InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)
InChIKey
JOAQINSXLLMRCV-UHFFFAOYSA-N
Compound name
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

58
References

2039
Patents

312.09708 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.10436 170.6
[M+Na]+ 335.08630 179.6
[M-H]- 311.08980 171.0
[M+NH4]+ 330.13090 178.4
[M+K]+ 351.06024 173.1
[M+H-H2O]+ 295.09434 160.5
[M+HCOO]- 357.09528 187.6
[M+CH3COO]- 371.11093 179.5
[M+Na-2H]- 333.07175 177.6
[M]+ 312.09653 168.4
[M]- 312.09763 168.4
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

patents stripe