CID 457364

49647-21-4

Structural Information

Molecular Formula
C20H16Cl2N6
SMILES
C1=CC(=CC=C1CC2=C(N=C3C(=N2)C(=NC(=N3)N)N)CC4=CC=C(C=C4)Cl)Cl
InChI
InChI=1S/C20H16Cl2N6/c21-13-5-1-11(2-6-13)9-15-16(10-12-3-7-14(22)8-4-12)26-19-17(25-15)18(23)27-20(24)28-19/h1-8H,9-10H2,(H4,23,24,26,27,28)
InChIKey
SRSPREXFDZFYCH-UHFFFAOYSA-N
Compound name
6,7-bis[(4-chlorophenyl)methyl]pteridine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

16
Patents

410.08136 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.08864 197.1
[M+Na]+ 433.07058 208.4
[M-H]- 409.07408 200.9
[M+NH4]+ 428.11518 203.7
[M+K]+ 449.04452 198.1
[M+H-H2O]+ 393.07862 185.1
[M+HCOO]- 455.07956 205.6
[M+CH3COO]- 469.09521 205.0
[M+Na-2H]- 431.05603 201.1
[M]+ 410.08081 199.1
[M]- 410.08191 199.1
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

No patent data available for this compound.