CID 3531613

2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-n-(1-phenylethyl)acetamide

Structural Information

Molecular Formula
C14H17N5OS
SMILES
CC(C1=CC=CC=C1)NC(=O)CSC2=NC(=CC(=N2)N)N
InChI
InChI=1S/C14H17N5OS/c1-9(10-5-3-2-4-6-10)17-13(20)8-21-14-18-11(15)7-12(16)19-14/h2-7,9H,8H2,1H3,(H,17,20)(H4,15,16,18,19)
InChIKey
BWOHLPYAODEJQX-UHFFFAOYSA-N
Compound name
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.1154 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.12268 168.2
[M+Na]+ 326.10462 174.0
[M-H]- 302.10812 171.3
[M+NH4]+ 321.14922 179.4
[M+K]+ 342.07856 168.6
[M+H-H2O]+ 286.11266 158.9
[M+HCOO]- 348.11360 184.9
[M+CH3COO]- 362.12925 209.7
[M+Na-2H]- 324.09007 169.9
[M]+ 303.11485 166.5
[M]- 303.11595 166.5
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.