CID 3024655

6-chloro-2-piperazino-4-dimethylamino-7-benzylamino-pteridine

Structural Information

Molecular Formula
C19H23ClN8
SMILES
CN(C)C1=NC(=NC2=C1N=C(C(=N2)NCC3=CC=CC=C3)Cl)N4CCNCC4
InChI
InChI=1S/C19H23ClN8/c1-27(2)18-14-16(25-19(26-18)28-10-8-21-9-11-28)24-17(15(20)23-14)22-12-13-6-4-3-5-7-13/h3-7,21H,8-12H2,1-2H3,(H,22,24,25,26)
InChIKey
KNPLFFHAIBJZBG-UHFFFAOYSA-N
Compound name
7-N-benzyl-6-chloro-4-N,4-N-dimethyl-2-piperazin-1-ylpteridine-4,7-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

398.17343 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.18071 195.5
[M+Na]+ 421.16265 201.8
[M-H]- 397.16615 197.0
[M+NH4]+ 416.20725 198.9
[M+K]+ 437.13659 193.2
[M+H-H2O]+ 381.17069 181.4
[M+HCOO]- 443.17163 202.8
[M+CH3COO]- 457.18728 201.2
[M+Na-2H]- 419.14810 200.7
[M]+ 398.17288 192.9
[M]- 398.17398 192.9
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

patents stripe