CID 428342

2,4-pteridinediamine, 6-((phenylamino)methyl)-

Structural Information

Molecular Formula
C13H13N7
SMILES
C1=CC=C(C=C1)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N
InChI
InChI=1S/C13H13N7/c14-11-10-12(20-13(15)19-11)17-7-9(18-10)6-16-8-4-2-1-3-5-8/h1-5,7,16H,6H2,(H4,14,15,17,19,20)
InChIKey
KWBYHDAETXMHLI-UHFFFAOYSA-N
Compound name
6-(anilinomethyl)pteridine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

267.12323 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.13051 160.2
[M+Na]+ 290.11245 169.3
[M-H]- 266.11595 162.4
[M+NH4]+ 285.15705 171.0
[M+K]+ 306.08639 162.8
[M+H-H2O]+ 250.12049 149.6
[M+HCOO]- 312.12143 181.2
[M+CH3COO]- 326.13708 170.5
[M+Na-2H]- 288.09790 170.2
[M]+ 267.12268 157.2
[M]- 267.12378 157.2
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