CID 445109

2,4-diamino-6-phenyl-5,6,7,8,-tetrahydropteridine

Structural Information

Molecular Formula
C12H14N6
SMILES
C1[C@H](NC2=C(N=C(N=C2N1)N)N)C3=CC=CC=C3
InChI
InChI=1S/C12H14N6/c13-10-9-11(18-12(14)17-10)15-6-8(16-9)7-4-2-1-3-5-7/h1-5,8,16H,6H2,(H5,13,14,15,17,18)/t8-/m0/s1
InChIKey
VEKRIXRQADJFAG-QMMMGPOBSA-N
Compound name
(6R)-6-phenyl-5,6,7,8-tetrahydropteridine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

242.12799 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.135266 156.4
[M+Na]+ 265.117208 163.9
[M-H]- 241.120714 155.2
[M+NH4]+ 260.161813 167.0
[M+K]+ 281.091148 156.5
[M+H-H2O]+ 225.125250 146.8
[M+HCOO]- 287.126191 170.9
[M+CH3COO]- 301.141841 165.1
[M+Na-2H]- 263.102656 163.1
[M]+ 242.12744142 147.4
[M]- 242.12853858 147.4
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