CID 314604

57963-58-3

Structural Information

Molecular Formula
C13H12N6S
SMILES
C1=CC=C(C=C1)SCC2=CN=C3C(=N2)C(=NC(=N3)N)N
InChI
InChI=1S/C13H12N6S/c14-11-10-12(19-13(15)18-11)16-6-8(17-10)7-20-9-4-2-1-3-5-9/h1-6H,7H2,(H4,14,15,16,18,19)
InChIKey
ZJOATKLQTCGUSP-UHFFFAOYSA-N
Compound name
6-(phenylsulfanylmethyl)pteridine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

3
Patents

284.0844 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.09168 161.6
[M+Na]+ 307.07362 172.1
[M-H]- 283.07712 163.6
[M+NH4]+ 302.11822 172.8
[M+K]+ 323.04756 164.4
[M+H-H2O]+ 267.08166 152.1
[M+HCOO]- 329.08260 176.7
[M+CH3COO]- 343.09825 171.9
[M+Na-2H]- 305.05907 168.2
[M]+ 284.08385 161.3
[M]- 284.08495 161.3
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