CID 72441

19741-14-1

Structural Information

Molecular Formula
C15H15N7O2
SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C15H15N7O2/c1-22(10-4-2-8(3-5-10)14(23)24)7-9-6-18-13-11(19-9)12(16)20-15(17)21-13/h2-6H,7H2,1H3,(H,23,24)(H4,16,17,18,20,21)
InChIKey
LWCXZSDKANNOAR-UHFFFAOYSA-N
Compound name
4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

28
References

296
Patents

325.12872 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.13600 175.8
[M+Na]+ 348.11794 184.0
[M-H]- 324.12144 178.3
[M+NH4]+ 343.16254 184.0
[M+K]+ 364.09188 179.2
[M+H-H2O]+ 308.12598 165.0
[M+HCOO]- 370.12692 194.6
[M+CH3COO]- 384.14257 184.9
[M+Na-2H]- 346.10339 181.8
[M]+ 325.12817 174.7
[M]- 325.12927 174.7
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.