CID 462139

Pteridine compound, 13

Structural Information

Molecular Formula
C18H16ClN7
SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC4=C(C=C3)C=C(C=C4)Cl
InChI
InChI=1S/C18H16ClN7/c1-26(14-5-3-10-6-12(19)4-2-11(10)7-14)9-13-8-22-17-15(23-13)16(20)24-18(21)25-17/h2-8H,9H2,1H3,(H4,20,21,22,24,25)
InChIKey
XXBVTBSTNLWCGN-UHFFFAOYSA-N
Compound name
6-[[(6-chloronaphthalen-2-yl)-methylamino]methyl]pteridine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

365.11557 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.12285 185.9
[M+Na]+ 388.10479 197.3
[M-H]- 364.10829 190.2
[M+NH4]+ 383.14939 195.3
[M+K]+ 404.07873 189.2
[M+H-H2O]+ 348.11283 174.5
[M+HCOO]- 410.11377 201.8
[M+CH3COO]- 424.12942 195.5
[M+Na-2H]- 386.09024 194.4
[M]+ 365.11502 188.9
[M]- 365.11612 188.9
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

No patent data available for this compound.