CID 135764911

Primapterin

Structural Information

Molecular Formula
C9H11N5O3
SMILES
CC(C(C1=CN=C2C(=O)NC(=NC2=N1)N)O)O
InChI
InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-5-7(12-4)13-9(10)14-8(5)17/h2-3,6,15-16H,1H3,(H3,10,12,13,14,17)
InChIKey
LNXRKRFGNHXANN-UHFFFAOYSA-N
Compound name
2-amino-7-(1,2-dihydroxypropyl)-3H-pteridin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

17
References

4022
Patents

237.08618 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.093456 152.6
[M+Na]+ 260.075398 161.7
[M-H]- 236.078904 148.4
[M+NH4]+ 255.120003 163.5
[M+K]+ 276.049338 157.2
[M+H-H2O]+ 220.083440 144.7
[M+HCOO]- 282.084381 166.4
[M+CH3COO]- 296.100031 188.6
[M+Na-2H]- 258.060846 157.7
[M]+ 237.08563142 149.8
[M]- 237.08672858 149.8
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