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

literature stripe

Patent stripe

patents stripe