CID 314660

57963-43-6

Structural Information

Molecular Formula
C15H16N8O
SMILES
CC(=O)NC1=CC=C(C=C1)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N
InChI
InChI=1S/C15H16N8O/c1-8(24)20-10-4-2-9(3-5-10)18-6-11-7-19-14-12(21-11)13(16)22-15(17)23-14/h2-5,7,18H,6H2,1H3,(H,20,24)(H4,16,17,19,22,23)
InChIKey
FRUWZLKZIBPWRC-UHFFFAOYSA-N
Compound name
N-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

324.1447 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.15198 175.2
[M+Na]+ 347.13392 183.3
[M-H]- 323.13742 177.8
[M+NH4]+ 342.17852 183.5
[M+K]+ 363.10786 177.3
[M+H-H2O]+ 307.14196 164.3
[M+HCOO]- 369.14290 196.0
[M+CH3COO]- 383.15855 184.2
[M+Na-2H]- 345.11937 183.1
[M]+ 324.14415 172.8
[M]- 324.14525 172.8
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