CID 169748

100929-45-1

Structural Information

Molecular Formula

C₁₄H₁₃N₇O₂

SMILES

C1=CC(=CC=C1C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N

InChI

InChI=1S/C14H13N7O2/c15-11-10-12(21-14(16)20-11)18-6-9(19-10)5-17-8-3-1-7(2-4-8)13(22)23/h1-4,6,17H,5H2,(H,22,23)(H4,15,16,18,20,21)

InChIKey

OSYSFOFKQDNPGP-UHFFFAOYSA-N

Compound name

4-[(2,4-diaminopteridin-6-yl)methylamino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 58
Patents: 311.11307 Da
Monoisotopic Mass: 0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	312.12035	169.6
[M+Na]+	334.10229	181.7
[M+NH4]+	329.14689	174.2
[M+K]+	350.07623	177.2
[M-H]-	310.10579	172.2
[M+Na-2H]-	332.08774	176.0
[M]+	311.11252	171.6
[M]-	311.11362	171.6

Literature stripe

literature stripe

Patent stripe

patents stripe