CID 484324

180741-01-9

Structural Information

Molecular Formula
C13H14N6O2
SMILES
CC(=O)C1=CC(=CC(=C1)NC2=NC(=NC(=N2)N)N)C(=O)C
InChI
InChI=1S/C13H14N6O2/c1-6(20)8-3-9(7(2)21)5-10(4-8)16-13-18-11(14)17-12(15)19-13/h3-5H,1-2H3,(H5,14,15,16,17,18,19)
InChIKey
XDWNZEIQFVEAOU-UHFFFAOYSA-N
Compound name
1-[3-acetyl-5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

286.11783 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.12511 167.2
[M+Na]+ 309.10705 175.3
[M-H]- 285.11055 170.3
[M+NH4]+ 304.15165 177.5
[M+K]+ 325.08099 171.2
[M+H-H2O]+ 269.11509 157.3
[M+HCOO]- 331.11603 188.5
[M+CH3COO]- 345.13168 210.7
[M+Na-2H]- 307.09250 170.2
[M]+ 286.11728 165.2
[M]- 286.11838 165.2
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.