CID 10427712

Tg100-115

Structural Information

Molecular Formula
C18H14N6O2
SMILES
C1=CC(=CC(=C1)O)C2=NC3=C(N=C(N=C3N=C2C4=CC(=CC=C4)O)N)N
InChI
InChI=1S/C18H14N6O2/c19-16-15-17(24-18(20)23-16)22-14(10-4-2-6-12(26)8-10)13(21-15)9-3-1-5-11(25)7-9/h1-8,25-26H,(H4,19,20,22,23,24)
InChIKey
UJIAQDJKSXQLIT-UHFFFAOYSA-N
Compound name
3-[2,4-diamino-7-(3-hydroxyphenyl)pteridin-6-yl]phenol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

23
References

356
Patents

346.11783 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.12511 184.4
[M+Na]+ 369.10705 194.7
[M-H]- 345.11055 187.9
[M+NH4]+ 364.15165 190.8
[M+K]+ 385.08099 186.3
[M+H-H2O]+ 329.11509 173.1
[M+HCOO]- 391.11603 200.9
[M+CH3COO]- 405.13168 193.0
[M+Na-2H]- 367.09250 190.3
[M]+ 346.11728 181.6
[M]- 346.11838 181.6
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