CID 16073788

70579-34-9

Structural Information

Molecular Formula
C13H17N5O
SMILES
CC(=O)C1=CC(=CC=C1)N2C(=NC(=NC2(C)C)N)N
InChI
InChI=1S/C13H17N5O/c1-8(19)9-5-4-6-10(7-9)18-12(15)16-11(14)17-13(18,2)3/h4-7H,1-3H3,(H4,14,15,16,17)
InChIKey
DOCQHCJQUGBQGZ-UHFFFAOYSA-N
Compound name
1-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

1
Patents

259.1433 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.15058 161.6
[M+Na]+ 282.13252 170.8
[M-H]- 258.13602 164.5
[M+NH4]+ 277.17712 175.8
[M+K]+ 298.10646 166.8
[M+H-H2O]+ 242.14056 152.9
[M+HCOO]- 304.14150 181.2
[M+CH3COO]- 318.15715 202.8
[M+Na-2H]- 280.11797 165.4
[M]+ 259.14275 159.3
[M]- 259.14385 159.3
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