CID 3024654

6-benzylthio-4,7-bis(dimethylamino)-2-piperazino-pteridine

Structural Information

Molecular Formula
C21H28N8S
SMILES
CN(C)C1=NC(=NC2=C1N=C(C(=N2)N(C)C)SCC3=CC=CC=C3)N4CCNCC4
InChI
InChI=1S/C21H28N8S/c1-27(2)18-16-17(25-21(26-18)29-12-10-22-11-13-29)24-19(28(3)4)20(23-16)30-14-15-8-6-5-7-9-15/h5-9,22H,10-14H2,1-4H3
InChIKey
FFICMHCVZYLUGN-UHFFFAOYSA-N
Compound name
6-benzylsulfanyl-4-N,4-N,7-N,7-N-tetramethyl-2-piperazin-1-ylpteridine-4,7-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

424.21576 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.22304 200.9
[M+Na]+ 447.20498 206.5
[M-H]- 423.20848 203.9
[M+NH4]+ 442.24958 203.9
[M+K]+ 463.17892 199.0
[M+H-H2O]+ 407.21302 188.0
[M+HCOO]- 469.21396 208.2
[M+CH3COO]- 483.22961 206.6
[M+Na-2H]- 445.19043 203.4
[M]+ 424.21521 200.3
[M]- 424.21631 200.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe